Boudinot, F Garrett; Kopf, Sebastian; Dildar, Nadia; Sepúlveda, Julio (2021): Compound-specific carbon isotope results from the SH#1 core analyzed and processed at University of Colorado Boulder [dataset]. PANGAEA, https://doi.org/10.1594/PANGAEA.933277
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Abstract:
This data set was used to trace changes in carbon cycling and productivity in the Western Interior Seaway (WIS) through Oceanic Anoxic Event 2 (OAE2; 94 Ma). Samples were present in the SH#1 core, which was recovered in the summer of 2014 near Big Water, Utah (37.158466°N, 111.531947°W). Compound-specific carbon isotope data was produced using gas chromatography-isotope ratio mass spectrometry (GCIRMS) between February 2017 and November 2018. Raw data were used in calculations described in Boudinot et al., (in review) to estimate changes in the carbon isotopic composition of marine DIC and atmospheric CO2, as well as changes in pCO2, throughout OAE2, all of which are outlined in the data file. Assumptions and estimates of environmental conditions impacting these estimated carbon-cycle relevant metrics are presented. These data demonstrate both the methods and outputs of using compound-specific carbon isotope analyses to estimate local and global carbon cycle dynamics during an interval of global change during Earth history.
Specifically, the data file includes (A) core depth in meters of the SH#1 core, (B) the name of the compound identified using GC-MS (in Boudinot et al., 2020, Neritic ecosystem response to Oceanic Anoxic Event 2 in the Cretaceous Western Interior Seaway, USA. Palaeogeography, Palaeoclimatology, Palaeoecology, 546, 109673), (C) the calibrated mean carbon isotopic composition of the compound in per mil relative to VPDB, (D) the preparation undertaken prior to analysis on GC-IRMS (i.e., either having undergone urea adduction or not), (E) the carbon isotopic composition of carbonate from the same depth as presented in Jones et al. (2019, Astronomical pacing of relative sea level during Oceanic Anoxic Event 2: Preliminary studies of the expanded SH#1 core, Utah, USA. GSA Bulletin, 131 (9-10): 1702–1722) or as analyzed in Boudinot et al. (in review) (described in methods, indicated in figures), (F) the analytical standard deviation of the carbon isotopic composition of compounds based on either duplicate analysis, or on the predicted standard error based on the calibration ("true_d13c_pred_se" in isoprocessor), (G) the number of duplicate compound-specific analyses, with NA indicating that only one analysis was performed and thus the predicted standard error based on the calibration was used to estimate the standard deviation, (H-I) the minimum and maximum net carbon isotope fractionation during carbon fixation and biosynthesis for the autotroph responsible for each lipid synthesis, in per mil, (J-L) the minimum, maximum, and average fixed inorganic carbon pool carbon isotopic composition estimated using the equations presented in Boudinot et al. (in review), (M) temperature estimate in degrees kelvin, (N) the calculated temperature-dependent carbon isotope fractionation of CO2 with respect to bicarbonate in per mil, (O) the carbon isotopic composition of marine DIC based on the carbon isotopic composition of carbonate for that depth in per mil, (P-R) the minimum, maximum, and average carbon isotopic composition of primary photosynthate calculated using the equation described in Boudinot et al. (in review) in per mil, (S) the carbon isotopic fractionation associated with photosynthesis in per mil, (T) the solubility constant of CO2 based on salinity and temperature estimates relevant to the SH#1 core, (U-V) the high and low b-value estimates used as constants to represent the role of productivity in modulating carbon isotope fractionation during photosynthesis, (W) the carbon isotopic composition of aqueous CO2 estimated using the carbon isotopic composition of carbonate, (X) the carbon isotopic composition of aqueous CO2 estimated using the carbon isotopic composition of biomarkers, (Y) epsilon p estimated using b values, the calculated carbon isotopic composition of primary photosynthate, and the calculated carbon isotopic composition of aqueous CO2 estimated using carbonate, (Z-AA) the high and low estimates of the aqueous concentration of CO2 in seawater at the SH#1 core location using epsilon p estimates from the carbon isotopic composition of carbonate, in micromol CO2/kg, (AB-AC) the high and low estimates of pCO2 using the estimate of aqueous CO2 derived from the carbon isotopic composition of carbonate, in ppmv, (AD) epsilon p estimated using b values, the calculated carbon isotopic composition of primary photosynthate, and the calculated carbon isotopic composition of aqueous CO2 estimated using biomarkers, (AE-AF) the high and low estimates of the aqueous concentration of CO2 in seawater at the SH#1 core location using epsilon p estimates from the carbon isotopic composition of biomarkers, in micromol CO2/kg, and (AG-AH) the high and low estimates of pCO2 using the estimate of aqueous CO2 derived from the carbon isotopic composition of biomarkers, in ppmv.
Keyword(s):
Related to:
Boudinot, F Garrett; Kopf, Sebastian; Dildar, Nadia; Sepúlveda, Julio (2021): Carbon Cycling During Oceanic Anoxic Event 2: Compound‐Specific Carbon Isotope Evidence From the Western Interior Seaway. Paleoceanography and Paleoclimatology, 36(9), e2021PA004287, https://doi.org/10.1029/2021PA004287
Coverage:
Latitude: 37.158466 * Longitude: -111.531947
Minimum DEPTH, sediment/rock: 94.560 m * Maximum DEPTH, sediment/rock: 125.015 m
Event(s):
Parameter(s):
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0)
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
8126 data points
Data
1 Depth sed [m] | 2 Comp | 3 δ13C [‰ PDB] (mean, vs. VPDB) | 4 Treat (Preparation) | 5 δ13C carb [‰ PDB] | 6 δ13C carb std dev [±] | 7 n [#] (of duplicate analyses) | 8 ε [‰] (net min) | 9 ε [‰] (net max) | 10 δ13C [‰ PDB] (d13C pool min) | 11 δ13C [‰ PDB] (d13C pool max) | 12 δ13C [‰ PDB] (d13C pool avg) | 13 T [K] | 14 ε [‰] (b) | 15 δ13C [‰ PDB] (d13c pool CaCO3) | 16 δ13C [‰ PDB] (d13C p min) | 17 δ13C [‰ PDB] (d13C p max) | 18 δ13C [‰ PDB] (d13C p avg) | 19 ε [‰] (f) | 20 CO2 solub | 21 Const (bhigh) | 22 Const (blow) | 23 δ13C CO2 aq [‰] (carb) | 24 δ13C CO2 aq [‰] (lipid) | 25 ε [‰] (eps p carb) | 26 CO2 [µmol/kg] (CO2 aq conc carb high) | 27 CO2 [µmol/kg] (CO2 aq conc carb low) | 28 pCO2 min [ppmv] (pCO2 carb high) | 29 pCO2 max [ppmv] (pCO2 carb low) | 30 ε [‰] (eps p lipid) | 31 CO2 [µmol/kg] (CO2 aq conc lipid high) | 32 CO2 [µmol/kg] (CO2 aq conc lipid low) | 33 pCO2 min [ppmv] (pCO2 lipid high) | 34 pCO2 max [ppmv] (pCO2 lipid low) |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
120.205 | C17 | -28.185 | non-adduct | 2.699 | 0.437 | 16 | 29.4 | -12.185 | 1.215 | -5.485 | 305.15 | -8.212 | -6.512 | -24.185 | -19.785 | -21.985 | 24 | 0.02466 | 220 | 170 | -6.512 | -5.485 | 15.820 | 26.895 | 20.782 | 1090.614 | 842.747 | 16.871 | 30.859 | 23.846 | 1251.396 | 966.988 | |
120.205 | phytane | -27.032 | non-adduct | 2.699 | 0.438 | 16 | 27.4 | -11.032 | 0.368 | -5.332 | 305.15 | -8.212 | -6.512 | -23.032 | -20.632 | -21.832 | 25 | 0.02466 | 220 | 170 | -6.512 | -5.332 | 15.662 | 23.560 | 18.205 | 955.373 | 738.243 | 16.868 | 27.055 | 20.906 | 1097.102 | 847.761 | |
120.205 | C19 | -28.268 | non-adduct | 2.699 | 0.437 | 16 | 29.4 | -12.268 | 1.132 | -5.568 | 305.15 | -8.212 | -6.512 | -24.268 | -19.868 | -22.068 | 24 | 0.02466 | 220 | 170 | -6.512 | -5.568 | 15.906 | 27.182 | 21.004 | 1102.273 | 851.757 | 16.872 | 30.866 | 23.851 | 1251.648 | 967.183 | |
120.205 | C21 | -27.901 | non-adduct | 2.699 | 0.438 | 16 | 29.4 | -11.901 | 1.499 | -5.201 | 305.15 | -8.212 | -6.512 | -23.901 | -19.501 | -21.701 | 24 | 0.02466 | 220 | 170 | -6.512 | -5.201 | 15.525 | 25.959 | 20.059 | 1052.670 | 813.427 | 16.866 | 30.838 | 23.830 | 1250.537 | 966.324 | |
120.205 | C27aaa20R | -29.707 | non-adduct | 2.699 | 0.437 | 16 | 27.4 | -13.707 | -2.307 | -8.007 | 305.15 | -8.212 | -6.512 | 0.02466 | 220 | 170 | -6.512 | -8.007 | |||||||||||||||
120.205 | C28aaa20R | -28.194 | non-adduct | 2.699 | 0.437 | 16 | 27.4 | -12.194 | -0.794 | -6.494 | 305.15 | -8.212 | -6.512 | 0.02466 | 220 | 170 | -6.512 | -6.494 | |||||||||||||||
120.600 | C19 | -29.519 | non-adduct | 1.467 | 0.251 | 3 | 16 | 29.4 | -13.519 | -0.119 | -6.819 | 305.15 | -8.212 | -7.744 | -25.519 | -21.119 | -23.319 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.819 | 15.947 | 27.318 | 21.109 | 1107.773 | 856.006 | 16.894 | 30.960 | 23.923 | 1255.456 | 970.125 |
120.600 | C21 | -29.539 | non-adduct | 1.467 | 0.326 | 4 | 16 | 29.4 | -13.539 | -0.139 | -6.839 | 305.15 | -8.212 | -7.744 | -25.539 | -21.139 | -23.339 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.839 | 15.967 | 27.387 | 21.163 | 1110.598 | 858.190 | 16.894 | 30.961 | 23.924 | 1255.516 | 970.172 |
121.400 | C17 | -30.256 | non-adduct | 1.505 | 0.436 | 16 | 29.4 | -14.256 | -0.856 | -7.556 | 305.15 | -8.212 | -7.707 | -26.256 | -21.856 | -24.056 | 24 | 0.02466 | 220 | 170 | -7.707 | -7.556 | 16.752 | 30.352 | 23.454 | 1230.835 | 951.100 | 16.907 | 31.015 | 23.966 | 1257.713 | 971.869 | |
121.400 | phytane | -29.829 | non-adduct | 1.505 | 0.436 | 16 | 27.4 | -13.829 | -2.429 | -8.129 | 305.15 | -8.212 | -7.707 | -25.829 | -23.429 | -24.629 | 25 | 0.02466 | 220 | 170 | -7.707 | -8.129 | 17.349 | 28.755 | 22.220 | 1166.072 | 901.056 | 16.917 | 27.216 | 21.031 | 1103.666 | 852.833 | |
121.400 | C19 | -30.806 | non-adduct | 1.505 | 0.436 | 16 | 29.4 | -14.806 | -1.406 | -8.106 | 305.15 | -8.212 | -7.707 | -26.806 | -22.406 | -24.606 | 24 | 0.02466 | 220 | 170 | -7.707 | -8.106 | 17.325 | 32.960 | 25.469 | 1336.588 | 1032.818 | 16.916 | 31.057 | 23.999 | 1259.406 | 973.177 | |
121.400 | C21 | -31.258 | non-adduct | 1.505 | 1.568 | 2 | 16 | 29.4 | -15.258 | -1.858 | -8.558 | 305.15 | -8.212 | -7.707 | -27.258 | -22.858 | -25.058 | 24 | 0.02466 | 220 | 170 | -7.707 | -8.558 | 17.797 | 35.468 | 27.407 | 1438.284 | 1111.401 | 16.924 | 31.091 | 24.025 | 1260.803 | 974.257 |
121.400 | C28aaa20R | -32.653 | non-adduct | 1.505 | 0.436 | 16 | 27.4 | -16.653 | -5.253 | -10.953 | 305.15 | -8.212 | -7.707 | 0.02466 | 220 | 170 | -7.707 | -10.953 | |||||||||||||||
119.550 | C17 | -30.629 | non-adduct | 2.126 | 0.436 | 16 | 29.4 | -14.629 | -1.229 | -7.929 | 305.15 | -8.212 | -7.086 | -26.629 | -22.229 | -24.429 | 24 | 0.02466 | 220 | 170 | -7.086 | -7.929 | 17.778 | 35.357 | 27.321 | 1433.785 | 1107.924 | 16.913 | 31.044 | 23.988 | 1258.861 | 972.756 | |
119.550 | phytane | -29.805 | non-adduct | 2.126 | 0.436 | 16 | 27.4 | -13.805 | -2.405 | -8.105 | 305.15 | -8.212 | -7.086 | -25.805 | -23.405 | -24.605 | 25 | 0.02466 | 220 | 170 | -7.086 | -8.105 | 17.961 | 31.256 | 24.152 | 1267.462 | 979.402 | 16.916 | 27.215 | 21.030 | 1103.609 | 852.789 | |
119.550 | C19 | -29.131 | non-adduct | 2.126 | 0.436 | 16 | 29.4 | -13.131 | 0.269 | -6.431 | 305.15 | -8.212 | -7.086 | -25.131 | -20.731 | -22.931 | 24 | 0.02466 | 220 | 170 | -7.086 | -6.431 | 16.217 | 28.267 | 21.843 | 1146.275 | 885.758 | 16.887 | 30.930 | 23.901 | 1254.271 | 969.210 | |
119.550 | C21 | -27.236 | non-adduct | 2.126 | 0.437 | 16 | 29.4 | -11.236 | 2.164 | -4.536 | 305.15 | -8.212 | -7.086 | -23.236 | -18.836 | -21.036 | 24 | 0.02466 | 220 | 170 | -7.086 | -4.536 | 14.250 | 22.564 | 17.436 | 915.003 | 707.048 | 16.855 | 30.789 | 23.791 | 1248.533 | 964.776 | |
119.550 | C27aaa20R | -38.285 | non-adduct | 2.126 | 0.440 | 16 | 27.4 | -22.285 | -10.885 | -16.585 | 305.15 | -8.212 | -7.086 | 0.02466 | 220 | 170 | -7.086 | -16.585 | |||||||||||||||
119.550 | C28aaa20R | -32.617 | non-adduct | 2.126 | 0.436 | 16 | 27.4 | -16.617 | -5.217 | -10.917 | 305.15 | -8.212 | -7.086 | 0.02466 | 220 | 170 | -7.086 | -10.917 | |||||||||||||||
119.445 | phytane | -30.859 | non-adduct | 1.999 | 0.436 | 16 | 27.4 | -14.859 | -3.459 | -9.159 | 305.15 | -8.212 | -7.213 | -26.859 | -24.459 | -25.659 | 25 | 0.02466 | 220 | 170 | -7.213 | -9.159 | 18.932 | 36.255 | 28.015 | 1470.191 | 1136.057 | 16.935 | 27.277 | 21.077 | 1106.113 | 854.724 | |
119.445 | C19 | -30.125 | non-adduct | 1.999 | 0.436 | 16 | 29.4 | -14.125 | -0.725 | -7.425 | 305.15 | -8.212 | -7.213 | -26.125 | -21.725 | -23.925 | 24 | 0.02466 | 220 | 170 | -7.213 | -7.425 | 17.122 | 31.986 | 24.716 | 1297.062 | 1002.275 | 16.904 | 31.005 | 23.959 | 1257.312 | 971.559 | |
119.445 | C21 | -28.568 | non-adduct | 1.999 | 0.436 | 16 | 29.4 | -12.568 | 0.832 | -5.868 | 305.15 | -8.212 | -7.213 | -24.568 | -20.168 | -22.368 | 24 | 0.02466 | 220 | 170 | -7.213 | -5.868 | 15.502 | 25.888 | 20.005 | 1049.811 | 811.218 | 16.878 | 30.888 | 23.868 | 1252.560 | 967.887 | |
119.445 | C27aaa20R | -31.648 | non-adduct | 1.999 | 0.436 | 16 | 27.4 | -15.648 | -4.248 | -9.948 | 305.15 | -8.212 | -7.213 | 0.02466 | 220 | 170 | -7.213 | -9.948 | |||||||||||||||
119.445 | C28aaa20R | -21.614 | non-adduct | 1.999 | 0.443 | 16 | 27.4 | -5.614 | 5.786 | 0.086 | 305.15 | -8.212 | -7.213 | 0.02466 | 220 | 170 | -7.213 | 0.086 | |||||||||||||||
119.850 | C17 | -29.518 | non-adduct | 2.289 | 0.436 | 16 | 29.4 | -13.518 | -0.118 | -6.818 | 305.15 | -8.212 | -6.923 | -25.518 | -21.118 | -23.318 | 24 | 0.02466 | 220 | 170 | -6.923 | -6.818 | 16.787 | 30.499 | 23.567 | 1236.772 | 955.688 | 16.894 | 30.959 | 23.923 | 1255.453 | 970.123 | |
119.850 | phytane | -29.609 | non-adduct | 2.289 | 0.436 | 16 | 27.4 | -13.609 | -2.209 | -7.909 | 305.15 | -8.212 | -6.923 | -25.609 | -23.209 | -24.409 | 25 | 0.02466 | 220 | 170 | -6.923 | -7.909 | 17.924 | 31.090 | 24.024 | 1260.761 | 974.225 | 16.913 | 27.204 | 21.021 | 1103.146 | 852.431 | |
119.850 | C19 | -28.332 | non-adduct | 2.289 | 0.437 | 16 | 29.4 | -12.332 | 1.068 | -5.632 | 305.15 | -8.212 | -6.923 | -24.332 | -19.932 | -22.132 | 24 | 0.02466 | 220 | 170 | -6.923 | -5.632 | 15.553 | 26.044 | 20.125 | 1056.121 | 816.093 | 16.873 | 30.870 | 23.854 | 1251.842 | 967.332 | |
119.850 | C21 | -26.684 | non-adduct | 2.289 | 0.438 | 16 | 29.4 | -10.684 | 2.716 | -3.984 | 305.15 | -8.212 | -6.923 | -22.684 | -18.284 | -20.484 | 24 | 0.02466 | 220 | 170 | -6.923 | -3.984 | 13.844 | 21.663 | 16.740 | 878.467 | 678.815 | 16.845 | 30.748 | 23.760 | 1246.876 | 963.495 | |
119.850 | C27aaa20R | -24.787 | non-adduct | 2.289 | 0.439 | 16 | 27.4 | -8.787 | 2.613 | -3.087 | 305.15 | -8.212 | -6.923 | 0.02466 | 220 | 170 | -6.923 | -3.087 | |||||||||||||||
119.850 | C28aaa20R | -30.191 | non-adduct | 2.289 | 0.436 | 16 | 27.4 | -14.191 | -2.791 | -8.491 | 305.15 | -8.212 | -6.923 | 0.02466 | 220 | 170 | -6.923 | -8.491 | |||||||||||||||
119.100 | C17 | -28.483 | non-adduct | 1.844 | 0.225 | 2 | 16 | 29.4 | -12.483 | 0.917 | -5.783 | 305.15 | -8.212 | -7.368 | -24.483 | -20.083 | -22.283 | 24 | 0.02466 | 220 | 170 | -7.368 | -5.783 | 15.255 | 25.156 | 19.439 | 1020.120 | 788.275 | 16.876 | 30.882 | 23.863 | 1252.300 | 967.687 |
119.100 | phytane | -28.056 | non-adduct | 1.844 | 0.437 | 16 | 27.4 | -12.056 | -0.656 | -6.356 | 305.15 | -8.212 | -7.368 | -24.056 | -21.656 | -22.856 | 25 | 0.02466 | 220 | 170 | -7.368 | -6.356 | 15.851 | 24.046 | 18.581 | 975.082 | 753.472 | 16.886 | 27.113 | 20.951 | 1099.492 | 849.607 | |
119.100 | C19 | -28.491 | non-adduct | 1.844 | 0.541 | 2 | 16 | 29.4 | -12.491 | 0.909 | -5.791 | 305.15 | -8.212 | -7.368 | -24.491 | -20.091 | -22.291 | 24 | 0.02466 | 220 | 170 | -7.368 | -5.791 | 15.263 | 25.180 | 19.457 | 1021.069 | 789.008 | 16.876 | 30.882 | 23.864 | 1252.324 | 967.705 |
119.100 | C21 | -29.362 | non-adduct | 1.844 | 1.643 | 2 | 16 | 29.4 | -13.362 | 0.038 | -6.662 | 305.15 | -8.212 | -7.368 | -25.362 | -20.962 | -23.162 | 24 | 0.02466 | 220 | 170 | -7.368 | -6.662 | 16.169 | 28.092 | 21.708 | 1139.177 | 880.273 | 16.891 | 30.948 | 23.914 | 1254.977 | 969.755 |
119.100 | C27aaa20R | -32.824 | non-adduct | 1.844 | 0.436 | 16 | 27.4 | -16.824 | -5.424 | -11.124 | 305.15 | -8.212 | -7.368 | 0.02466 | 220 | 170 | -7.368 | -11.124 | |||||||||||||||
119.100 | C28aaa20R | -27.902 | non-adduct | 1.844 | 0.437 | 16 | 27.4 | -11.902 | -0.502 | -6.202 | 305.15 | -8.212 | -7.368 | 0.02466 | 220 | 170 | -7.368 | -6.202 | |||||||||||||||
101.900 | C17 | -28.829 | non-adduct | 2.997 | 0.436 | 16 | 29.4 | -12.829 | 0.571 | -6.129 | 305.15 | -8.212 | -6.215 | -24.829 | -20.429 | -22.629 | 24 | 0.02466 | 220 | 170 | -6.215 | -6.129 | 16.794 | 30.530 | 23.591 | 1238.030 | 956.660 | 16.882 | 30.908 | 23.883 | 1253.352 | 968.499 | |
101.900 | phytane | -28.764 | non-adduct | 2.997 | 0.551 | 2 | 16 | 27.4 | -12.764 | -1.364 | -7.064 | 305.15 | -8.212 | -6.215 | -24.764 | -22.364 | -23.564 | 25 | 0.02466 | 220 | 170 | -6.215 | -7.064 | 17.768 | 30.420 | 23.506 | 1233.565 | 953.209 | 16.898 | 27.154 | 20.983 | 1101.153 | 850.891 |
101.900 | C19 | -28.577 | non-adduct | 2.997 | 1.064 | 2 | 16 | 29.4 | -12.577 | 0.823 | -5.877 | 305.15 | -8.212 | -6.215 | -24.577 | -20.177 | -22.377 | 24 | 0.02466 | 220 | 170 | -6.215 | -5.877 | 16.532 | 29.458 | 22.763 | 1194.560 | 923.069 | 16.878 | 30.889 | 23.869 | 1252.586 | 967.907 |
101.900 | C21 | -28.055 | non-adduct | 2.997 | 0.640 | 2 | 16 | 29.4 | -12.055 | 1.345 | -5.355 | 305.15 | -8.212 | -6.215 | -24.055 | -19.655 | -21.855 | 24 | 0.02466 | 220 | 170 | -6.215 | -5.355 | 15.990 | 27.464 | 21.222 | 1113.711 | 860.595 | 16.869 | 30.850 | 23.838 | 1251.005 | 966.685 |
101.900 | C27aaa20R | -30.193 | non-adduct | 2.997 | 0.436 | 16 | 27.4 | -14.193 | -2.793 | -8.493 | 305.15 | -8.212 | -6.215 | 0.02466 | 220 | 170 | -6.215 | -8.493 | |||||||||||||||
105.100 | C17 | -28.188 | non-adduct | 3.391 | 0.437 | 16 | 29.4 | -12.188 | 1.212 | -5.488 | 305.15 | -8.212 | -5.820 | -24.188 | -19.788 | -21.988 | 24 | 0.02466 | 220 | 170 | -5.820 | -5.488 | 16.531 | 29.455 | 22.761 | 1194.439 | 922.976 | 16.871 | 30.860 | 23.846 | 1251.406 | 966.995 | |
105.100 | phytane | -28.179 | non-adduct | 3.391 | 0.305 | 2 | 16 | 27.4 | -12.179 | -0.779 | -6.479 | 305.15 | -8.212 | -5.820 | -24.179 | -21.779 | -22.979 | 25 | 0.02466 | 220 | 170 | -5.820 | -6.479 | 17.563 | 29.580 | 22.857 | 1199.510 | 926.894 | 16.888 | 27.121 | 20.957 | 1099.779 | 849.830 |
105.100 | C19 | -28.521 | non-adduct | 3.391 | 0.531 | 2 | 16 | 29.4 | -12.521 | 0.879 | -5.821 | 305.15 | -8.212 | -5.820 | -24.521 | -20.121 | -22.321 | 24 | 0.02466 | 220 | 170 | -5.820 | -5.821 | 16.878 | 30.889 | 23.868 | 1252.579 | 967.902 | 16.877 | 30.885 | 23.865 | 1252.417 | 967.776 |
105.100 | C21 | -28.000 | non-adduct | 3.391 | 0.370 | 2 | 16 | 29.4 | -12.000 | 1.400 | -5.300 | 305.15 | -8.212 | -5.820 | -24.000 | -19.600 | -21.800 | 24 | 0.02466 | 220 | 170 | -5.820 | -5.300 | 16.336 | 28.704 | 22.181 | 1164.007 | 899.460 | 16.868 | 30.846 | 23.835 | 1250.837 | 966.556 |
105.100 | C27aaa20R | -32.544 | non-adduct | 3.391 | 2.706 | 2 | 16 | 27.4 | -16.544 | -5.144 | -10.844 | 305.15 | -8.212 | -5.820 | 0.02466 | 220 | 170 | -5.820 | -10.844 | ||||||||||||||
105.100 | C28aaa20R | -28.927 | non-adduct | 3.391 | 0.436 | 16 | 27.4 | -12.927 | -1.527 | -7.227 | 305.15 | -8.212 | -5.820 | 0.02466 | 220 | 170 | -5.820 | -7.227 | |||||||||||||||
120.600 | C17 | -29.268 | non-adduct | 1.467 | 0.386 | 2 | 16 | 29.4 | -13.268 | 0.132 | -6.568 | 305.15 | -8.212 | -7.744 | -25.268 | -20.868 | -23.068 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.568 | 15.685 | 26.458 | 20.445 | 1072.911 | 829.067 | 16.890 | 30.941 | 23.909 | 1254.688 | 969.531 |
120.600 | phytane | -28.619 | non-adduct | 1.467 | 0.154 | 2 | 16 | 27.4 | -12.619 | -1.219 | -6.919 | 305.15 | -8.212 | -7.744 | -24.619 | -22.219 | -23.419 | 25 | 0.02466 | 220 | 170 | -7.744 | -6.919 | 16.050 | 24.582 | 18.995 | 996.823 | 770.273 | 16.896 | 27.146 | 20.976 | 1100.811 | 850.627 |
120.600 | C19 | -29.519 | non-adduct | 1.467 | 0.251 | 3 | 16 | 29.4 | -13.519 | -0.119 | -6.819 | 305.15 | -8.212 | -7.744 | -25.519 | -21.119 | -23.319 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.819 | 15.947 | 27.318 | 21.109 | 1107.773 | 856.006 | 16.894 | 30.960 | 23.923 | 1255.456 | 970.125 |
120.600 | C21 | -29.539 | non-adduct | 1.467 | 0.326 | 4 | 16 | 29.4 | -13.539 | -0.139 | -6.839 | 305.15 | -8.212 | -7.744 | -25.539 | -21.139 | -23.339 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.839 | 15.967 | 27.387 | 21.163 | 1110.598 | 858.190 | 16.894 | 30.961 | 23.924 | 1255.516 | 970.172 |
120.405 | C17 | -28.745 | non-adduct | 2.204 | 0.436 | 16 | 29.4 | -12.745 | 0.655 | -6.045 | 305.15 | -8.212 | -7.007 | -24.745 | -20.345 | -22.545 | 24 | 0.02466 | 220 | 170 | -7.007 | -6.045 | 15.896 | 27.146 | 20.977 | 1100.815 | 850.630 | 16.881 | 30.901 | 23.878 | 1253.095 | 968.301 | |
120.405 | phytane | -28.591 | non-adduct | 2.204 | 0.436 | 16 | 27.4 | -12.591 | -1.191 | -6.891 | 305.15 | -8.212 | -7.007 | -24.591 | -22.191 | -23.391 | 25 | 0.02466 | 220 | 170 | -7.007 | -6.891 | 16.776 | 26.750 | 20.671 | 1084.772 | 838.233 | 16.895 | 27.144 | 20.975 | 1100.745 | 850.576 | |
120.405 | C19 | -28.944 | non-adduct | 2.204 | 0.436 | 16 | 29.4 | -12.944 | 0.456 | -6.244 | 305.15 | -8.212 | -7.007 | -24.944 | -20.544 | -22.744 | 24 | 0.02466 | 220 | 170 | -7.007 | -6.244 | 16.103 | 27.857 | 21.526 | 1129.661 | 872.920 | 16.884 | 30.916 | 23.890 | 1253.701 | 968.769 | |
120.405 | C21 | -29.320 | non-adduct | 2.204 | 0.436 | 16 | 29.4 | -13.320 | 0.080 | -6.620 | 305.15 | -8.212 | -7.007 | -25.320 | -20.920 | -23.120 | 24 | 0.02466 | 220 | 170 | -7.007 | -6.620 | 16.494 | 29.309 | 22.648 | 1188.523 | 918.404 | 16.891 | 30.945 | 23.912 | 1254.847 | 969.654 | |
120.405 | C27aaa20R | -27.749 | non-adduct | 2.204 | 0.437 | 16 | 27.4 | -11.749 | -0.349 | -6.049 | 305.15 | -8.212 | -7.007 | 0.02466 | 220 | 170 | -7.007 | -6.049 | |||||||||||||||
120.405 | C28aaa20R | -27.938 | non-adduct | 2.204 | 0.437 | 16 | 27.4 | -11.938 | -0.538 | -6.238 | 305.15 | -8.212 | -7.007 | 0.02466 | 220 | 170 | -7.007 | -6.238 | |||||||||||||||
120.600 | C17 | -29.268 | non-adduct | 1.467 | 0.386 | 2 | 16 | 29.4 | -13.268 | 0.132 | -6.568 | 305.15 | -8.212 | -7.744 | -25.268 | -20.868 | -23.068 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.568 | 15.685 | 26.458 | 20.445 | 1072.911 | 829.067 | 16.890 | 30.941 | 23.909 | 1254.688 | 969.531 |
120.600 | phytane | -28.619 | non-adduct | 1.467 | 0.154 | 2 | 16 | 27.4 | -12.619 | -1.219 | -6.919 | 305.15 | -8.212 | -7.744 | -24.619 | -22.219 | -23.419 | 25 | 0.02466 | 220 | 170 | -7.744 | -6.919 | 16.050 | 24.582 | 18.995 | 996.823 | 770.273 | 16.896 | 27.146 | 20.976 | 1100.811 | 850.627 |
120.600 | C19 | -29.519 | non-adduct | 1.467 | 0.251 | 3 | 16 | 29.4 | -13.519 | -0.119 | -6.819 | 305.15 | -8.212 | -7.744 | -25.519 | -21.119 | -23.319 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.819 | 15.947 | 27.318 | 21.109 | 1107.773 | 856.006 | 16.894 | 30.960 | 23.923 | 1255.456 | 970.125 |
120.600 | C21 | -29.539 | non-adduct | 1.467 | 0.326 | 4 | 16 | 29.4 | -13.539 | -0.139 | -6.839 | 305.15 | -8.212 | -7.744 | -25.539 | -21.139 | -23.339 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.839 | 15.967 | 27.387 | 21.163 | 1110.598 | 858.190 | 16.894 | 30.961 | 23.924 | 1255.516 | 970.172 |
120.600 | C27aaa20R | -23.833 | non-adduct | 1.467 | 0.440 | 16 | 27.4 | -7.833 | 3.567 | -2.133 | 305.15 | -8.212 | -7.744 | 0.02466 | 220 | 170 | -7.744 | -2.133 | |||||||||||||||
120.600 | C28aaa20R | -23.874 | non-adduct | 1.467 | 0.440 | 16 | 27.4 | -7.874 | 3.526 | -2.174 | 305.15 | -8.212 | -7.744 | 0.02466 | 220 | 170 | -7.744 | -2.174 | |||||||||||||||
122.900 | C17 | -27.665 | non-adduct | -0.406 | 1.873 | 2 | 16 | 29.4 | -11.665 | 1.735 | -4.965 | 305.15 | -8.212 | -9.618 | -23.665 | -19.265 | -21.465 | 24 | 0.02466 | 220 | 170 | -9.618 | -4.965 | 12.107 | 18.499 | 14.294 | 750.150 | 579.661 | 16.862 | 30.821 | 23.816 | 1249.827 | 965.775 |
122.900 | phytane | -28.740 | non-adduct | -0.406 | 0.436 | 16 | 27.4 | -12.740 | -1.340 | -7.040 | 305.15 | -8.212 | -9.618 | -24.740 | -22.340 | -23.540 | 25 | 0.02466 | 220 | 170 | -9.618 | -7.040 | 14.258 | 20.479 | 15.825 | 830.474 | 641.730 | 16.898 | 27.153 | 20.982 | 1101.096 | 850.847 | |
122.900 | C19 | -29.092 | non-adduct | -0.406 | 0.169 | 3 | 16 | 29.4 | -13.092 | 0.308 | -6.392 | 305.15 | -8.212 | -9.618 | -25.092 | -20.692 | -22.892 | 24 | 0.02466 | 220 | 170 | -9.618 | -6.392 | 13.585 | 21.123 | 16.322 | 856.557 | 661.885 | 16.887 | 30.927 | 23.898 | 1254.151 | 969.117 |
122.900 | C21 | -30.652 | non-adduct | -0.406 | 0.508 | 3 | 16 | 29.4 | -14.652 | -1.252 | -7.952 | 305.15 | -8.212 | -9.618 | -26.652 | -22.252 | -24.452 | 24 | 0.02466 | 220 | 170 | -9.618 | -7.952 | 15.206 | 25.017 | 19.331 | 1014.472 | 783.910 | 16.914 | 31.045 | 23.990 | 1258.932 | 972.811 |
125.015 | C17 | -26.887 | non-adduct | -0.231 | 0.437 | 16 | 29.4 | -10.887 | 2.513 | -4.187 | 305.15 | -8.212 | -9.443 | -22.887 | -18.487 | -20.687 | 24 | 0.02466 | 220 | 170 | -9.443 | -4.187 | 11.482 | 17.575 | 13.580 | 712.676 | 550.704 | 16.849 | 30.763 | 23.771 | 1247.485 | 963.966 | |
125.015 | phytane | -28.780 | non-adduct | -0.231 | 0.840 | 2 | 16 | 27.4 | -12.780 | -1.380 | -7.080 | 305.15 | -8.212 | -9.443 | -24.780 | -22.380 | -23.580 | 25 | 0.02466 | 220 | 170 | -9.443 | -7.080 | 14.479 | 20.911 | 16.158 | 847.965 | 655.246 | 16.898 | 27.155 | 20.984 | 1101.191 | 850.920 |
125.015 | C19 | -28.290 | non-adduct | -0.231 | 2.003 | 2 | 16 | 29.4 | -12.290 | 1.110 | -5.590 | 305.15 | -8.212 | -9.443 | -24.290 | -19.890 | -22.090 | 24 | 0.02466 | 220 | 170 | -9.443 | -5.590 | 12.933 | 19.878 | 15.360 | 806.087 | 622.885 | 16.873 | 30.867 | 23.852 | 1251.714 | 967.234 |
125.015 | C21 | -27.983 | non-adduct | -0.231 | 2.672 | 2 | 16 | 29.4 | -11.983 | 1.417 | -5.283 | 305.15 | -8.212 | -9.443 | -23.983 | -19.583 | -21.783 | 24 | 0.02466 | 220 | 170 | -9.443 | -5.283 | 12.616 | 19.325 | 14.933 | 783.645 | 605.544 | 16.867 | 30.844 | 23.834 | 1250.788 | 966.518 |
120.100 | C17 | -28.922 | non-adduct | 3.036 | 0.436 | 16 | 29.4 | -12.922 | 0.478 | -6.222 | 305.15 | -8.212 | -6.176 | -24.922 | -20.522 | -22.722 | 24 | 0.02466 | 220 | 170 | -6.176 | -6.222 | 16.931 | 31.120 | 24.047 | 1261.949 | 975.143 | 16.884 | 30.915 | 23.889 | 1253.635 | 968.718 | |
120.100 | C19 | -29.116 | non-adduct | 3.036 | 0.436 | 16 | 29.4 | -13.116 | 0.284 | -6.416 | 305.15 | -8.212 | -6.176 | -25.116 | -20.716 | -22.916 | 24 | 0.02466 | 220 | 170 | -6.176 | -6.416 | 17.133 | 32.037 | 24.756 | 1299.146 | 1003.886 | 16.887 | 30.929 | 23.900 | 1254.227 | 969.175 | |
120.100 | C21 | -31.553 | non-adduct | 3.036 | 0.436 | 16 | 29.4 | -15.553 | -2.153 | -8.853 | 305.15 | -8.212 | -6.176 | -27.553 | -23.153 | -25.353 | 24 | 0.02466 | 220 | 170 | -6.176 | -8.853 | 19.676 | 50.882 | 39.318 | 2063.327 | 1594.389 | 16.929 | 31.114 | 24.043 | 1261.717 | 974.963 | |
120.300 | C17 | -28.674 | non-adduct | 2.395 | 0.436 | 16 | 29.4 | -12.674 | 0.726 | -5.974 | 305.15 | -8.212 | -6.817 | -24.674 | -20.274 | -22.474 | 24 | 0.02466 | 220 | 170 | -6.817 | -5.974 | 16.018 | 27.561 | 21.297 | 1117.623 | 863.618 | 16.879 | 30.896 | 23.874 | 1252.882 | 968.136 | |
120.300 | phytane | -27.320 | non-adduct | 2.395 | 0.437 | 16 | 27.4 | -11.320 | 0.080 | -5.620 | 305.15 | -8.212 | -6.817 | -23.320 | -20.920 | -22.120 | 25 | 0.02466 | 220 | 170 | -6.817 | -5.620 | 15.649 | 23.528 | 18.181 | 954.092 | 737.253 | 16.873 | 27.071 | 20.919 | 1097.771 | 848.278 | |
120.300 | C19 | -27.878 | non-adduct | 2.395 | 0.437 | 16 | 29.4 | -11.878 | 1.522 | -5.178 | 305.15 | -8.212 | -6.817 | -23.878 | -19.478 | -21.678 | 24 | 0.02466 | 220 | 170 | -6.817 | -5.178 | 15.191 | 24.973 | 19.298 | 1012.703 | 782.543 | 16.866 | 30.837 | 23.828 | 1250.469 | 966.271 | |
120.300 | C21 | -28.382 | non-adduct | 2.395 | 1.644 | 2 | 16 | 29.4 | -12.382 | 1.018 | -5.682 | 305.15 | -8.212 | -6.817 | -24.382 | -19.982 | -22.182 | 24 | 0.02466 | 220 | 170 | -6.817 | -5.682 | 15.713 | 26.549 | 20.515 | 1076.595 | 831.914 | 16.874 | 30.874 | 23.857 | 1251.993 | 967.449 |
120.300 | C27aaa20R | -25.468 | non-adduct | 2.395 | 0.438 | 16 | 27.4 | -9.468 | 1.932 | -3.768 | 305.15 | -8.212 | -6.817 | 0.02466 | 220 | 170 | -6.817 | -3.768 | |||||||||||||||
120.300 | C28aaa20R | -27.927 | non-adduct | 2.395 | 0.437 | 16 | 27.4 | -11.927 | -0.527 | -6.227 | 305.15 | -8.212 | -6.817 | 0.02466 | 220 | 170 | -6.817 | -6.227 | |||||||||||||||
110.100 | C17 | -27.091 | non-adduct | 4.082 | 0.437 | 16 | 29.4 | -11.091 | 2.309 | -4.391 | 305.15 | -8.212 | -5.129 | -23.091 | -18.691 | -20.891 | 24 | 0.02466 | 220 | 170 | -5.129 | -4.391 | 16.098 | 27.840 | 21.513 | 1128.955 | 872.374 | 16.852 | 30.778 | 23.783 | 1248.097 | 964.439 | |
110.100 | phytane | -26.819 | non-adduct | 4.082 | 0.162 | 3 | 16 | 27.4 | -10.819 | 0.581 | -5.119 | 305.15 | -8.212 | -5.129 | -22.819 | -20.419 | -21.619 | 25 | 0.02466 | 220 | 170 | -5.129 | -5.119 | 16.854 | 27.006 | 20.868 | 1095.136 | 846.241 | 16.865 | 27.042 | 20.896 | 1096.605 | 847.377 |
110.100 | C19 | -27.373 | non-adduct | 4.082 | 0.393 | 3 | 16 | 29.4 | -11.373 | 2.027 | -4.673 | 305.15 | -8.212 | -5.129 | -23.373 | -18.973 | -21.173 | 24 | 0.02466 | 220 | 170 | -5.129 | -4.673 | 16.391 | 28.912 | 22.341 | 1172.415 | 905.957 | 16.857 | 30.799 | 23.799 | 1248.946 | 965.095 |
110.100 | C21 | -26.449 | non-adduct | 4.082 | 0.250 | 3 | 16 | 29.4 | -10.449 | 2.951 | -3.749 | 305.15 | -8.212 | -5.129 | -22.449 | -18.049 | -20.249 | 24 | 0.02466 | 220 | 170 | -5.129 | -3.749 | 15.432 | 25.678 | 19.842 | 1041.282 | 804.627 | 16.841 | 30.731 | 23.746 | 1246.173 | 962.952 |
110.100 | C27aaa20R | -29.256 | non-adduct | 4.082 | 0.436 | 16 | 27.4 | -13.256 | -1.856 | -7.556 | 305.15 | -8.212 | -5.129 | 0.02466 | 220 | 170 | -5.129 | -7.556 | |||||||||||||||
110.100 | C28aaa20R | -29.235 | non-adduct | 4.082 | 0.436 | 16 | 27.4 | -13.235 | -1.835 | -7.535 | 305.15 | -8.212 | -5.129 | 0.02466 | 220 | 170 | -5.129 | -7.535 | |||||||||||||||
115.000 | C17 | -27.486 | non-adduct | 3.177 | 0.437 | 16 | 29.4 | -11.486 | 1.914 | -4.786 | 305.15 | -8.212 | -6.034 | -23.486 | -19.086 | -21.286 | 24 | 0.02466 | 220 | 170 | -6.034 | -4.786 | 15.584 | 26.139 | 20.199 | 1059.990 | 819.083 | 16.859 | 30.807 | 23.806 | 1249.287 | 965.358 | |
115.000 | phytane | -28.083 | non-adduct | 3.177 | 1.089 | 2 | 16 | 27.4 | -12.083 | -0.683 | -6.383 | 305.15 | -8.212 | -6.034 | -24.083 | -21.683 | -22.883 | 25 | 0.02466 | 220 | 170 | -6.034 | -6.383 | 17.243 | 28.362 | 21.916 | 1150.107 | 888.719 | 16.886 | 27.115 | 20.953 | 1099.554 | 849.655 |
115.000 | C19 | -28.865 | non-adduct | 3.177 | 1.312 | 2 | 16 | 29.4 | -12.865 | 0.535 | -6.165 | 305.15 | -8.212 | -6.034 | -24.865 | -20.465 | -22.665 | 24 | 0.02466 | 220 | 170 | -6.034 | -6.165 | 17.016 | 31.502 | 24.342 | 1277.447 | 987.118 | 16.883 | 30.910 | 23.885 | 1253.462 | 968.584 |
115.000 | C21 | -29.697 | non-adduct | 3.177 | 2.280 | 2 | 16 | 29.4 | -13.697 | -0.297 | -6.997 | 305.15 | -8.212 | -6.034 | -25.697 | -21.297 | -23.497 | 24 | 0.02466 | 220 | 170 | -6.034 | -6.997 | 17.883 | 35.963 | 27.790 | 1458.368 | 1126.920 | 16.897 | 30.973 | 23.934 | 1256.000 | 970.545 |
115.000 | C27aaa20R | -26.683 | non-adduct | 3.177 | 1.510 | 2 | 16 | 27.4 | -10.683 | 0.717 | -4.983 | 305.15 | -8.212 | -6.034 | 0.02466 | 220 | 170 | -6.034 | -4.983 | ||||||||||||||
115.000 | C28aaa20R | -26.622 | non-adduct | 3.177 | 1.582 | 2 | 16 | 27.4 | -10.622 | 0.778 | -4.922 | 305.15 | -8.212 | -6.034 | 0.02466 | 220 | 170 | -6.034 | -4.922 | ||||||||||||||
112.070 | C17 | -24.893 | non-adduct | 2.796 | 0.439 | 16 | 29.4 | -8.893 | 4.507 | -2.193 | 305.15 | -8.212 | -6.415 | -20.893 | -16.493 | -18.693 | 24 | 0.02466 | 220 | 170 | -6.415 | -2.193 | 12.512 | 19.150 | 14.798 | 776.570 | 600.077 | 16.814 | 30.616 | 23.658 | 1241.542 | 959.373 | |
112.070 | C21 | -27.948 | non-adduct | 2.796 | 0.437 | 16 | 29.4 | -11.948 | 1.452 | -5.248 | 305.15 | -8.212 | -6.415 | -23.948 | -19.548 | -21.748 | 24 | 0.02466 | 220 | 170 | -6.415 | -5.248 | 15.674 | 26.423 | 20.418 | 1071.494 | 827.973 | 16.867 | 30.842 | 23.832 | 1250.682 | 966.436 | |
120.700 | C17 | -29.435 | non-adduct | 1.205 | 0.436 | 16 | 29.4 | -13.435 | -0.035 | -6.735 | 305.15 | -8.212 | -8.007 | -25.435 | -21.035 | -23.235 | 24 | 0.02466 | 220 | 170 | -8.007 | -6.735 | 15.591 | 26.162 | 20.216 | 1060.905 | 819.790 | 16.893 | 30.953 | 23.918 | 1255.200 | 969.927 | |
120.700 | phytane | -28.310 | non-adduct | 1.205 | 0.436 | 16 | 27.4 | -12.310 | -0.910 | -6.610 | 305.15 | -8.212 | -8.007 | -24.310 | -21.910 | -23.110 | 25 | 0.02466 | 220 | 170 | -8.007 | -6.610 | 15.461 | 23.063 | 17.821 | 935.225 | 722.674 | 16.890 | 27.128 | 20.963 | 1100.087 | 850.067 | |
120.700 | C19 | -29.784 | non-adduct | 1.205 | 0.436 | 16 | 29.4 | -13.784 | -0.384 | -7.084 | 305.15 | -8.212 | -8.007 | -25.784 | -21.384 | -23.584 | 24 | 0.02466 | 220 | 170 | -8.007 | -7.084 | 15.953 | 27.341 | 21.127 | 1108.711 | 856.731 | 16.899 | 30.980 | 23.939 | 1256.266 | 970.751 | |
120.700 | C21 | -29.882 | non-adduct | 1.205 | 0.436 | 16 | 29.4 | -13.882 | -0.482 | -7.182 | 305.15 | -8.212 | -8.007 | -25.882 | -21.482 | -23.682 | 24 | 0.02466 | 220 | 170 | -8.007 | -7.182 | 16.056 | 27.693 | 21.399 | 1122.975 | 867.754 | 16.900 | 30.987 | 23.944 | 1256.567 | 970.983 | |
120.700 | C27aaa20R | -26.856 | non-adduct | 1.205 | 0.437 | 16 | 27.4 | -10.856 | 0.544 | -5.156 | 305.15 | -8.212 | -8.007 | 0.02466 | 220 | 170 | -8.007 | -5.156 | |||||||||||||||
120.700 | C28aaa20R | -35.740 | non-adduct | 1.205 | 0.437 | 16 | 27.4 | -19.740 | -8.340 | -14.040 | 305.15 | -8.212 | -8.007 | 0.02466 | 220 | 170 | -8.007 | -14.040 | |||||||||||||||
121.800 | C17 | -30.245 | non-adduct | 1.711 | 0.436 | 16 | 29.4 | -14.245 | -0.845 | -7.545 | 305.15 | -8.212 | -7.501 | -26.245 | -21.845 | -24.045 | 24 | 0.02466 | 220 | 170 | -7.501 | -7.545 | 16.952 | 31.215 | 24.120 | 1265.800 | 978.118 | 16.907 | 31.014 | 23.966 | 1257.681 | 971.844 | |
121.800 | phytane | -29.596 | non-adduct | 1.711 | 0.436 | 16 | 27.4 | -13.596 | -2.196 | -7.896 | 305.15 | -8.212 | -7.501 | -25.596 | -23.196 | -24.396 | 25 | 0.02466 | 220 | 170 | -7.501 | -7.896 | 17.318 | 28.638 | 22.130 | 1161.327 | 897.389 | 16.913 | 27.203 | 21.020 | 1103.116 | 852.408 | |
121.800 | C19 | -30.739 | non-adduct | 1.711 | 0.436 | 16 | 29.4 | -14.739 | -1.339 | -8.039 | 305.15 | -8.212 | -7.501 | -26.739 | -22.339 | -24.539 | 24 | 0.02466 | 220 | 170 | -7.501 | -8.039 | 17.466 | 33.672 | 26.019 | 1365.438 | 1055.111 | 16.915 | 31.052 | 23.995 | 1259.199 | 973.017 | |
121.800 | C21 | -30.335 | non-adduct | 1.711 | 0.436 | 16 | 29.4 | -14.335 | -0.935 | -7.635 | 305.15 | -8.212 | -7.501 | -26.335 | -21.935 | -24.135 | 24 | 0.02466 | 220 | 170 | -7.501 | -7.635 | 17.045 | 31.632 | 24.443 | 1282.711 | 991.186 | 16.908 | 31.021 | 23.971 | 1257.955 | 972.056 | |
121.800 | C27aaa20R | -29.263 | non-adduct | 1.711 | 0.436 | 16 | 27.4 | -13.263 | -1.863 | -7.563 | 305.15 | -8.212 | -7.501 | 0.02466 | 220 | 170 | -7.501 | -7.563 | |||||||||||||||
121.800 | C28aaa20R | -29.750 | non-adduct | 1.711 | 0.436 | 16 | 27.4 | -13.750 | -2.350 | -8.050 | 305.15 | -8.212 | -7.501 | 0.02466 | 220 | 170 | -7.501 | -8.050 | |||||||||||||||
122.000 | C17 | -30.169 | non-adduct | 1.624 | 0.436 | 16 | 29.4 | -14.169 | -0.769 | -7.469 | 305.15 | -8.212 | -7.587 | -26.169 | -21.769 | -23.969 | 24 | 0.02466 | 220 | 170 | -7.587 | -7.469 | 16.784 | 30.490 | 23.560 | 1236.398 | 955.398 | 16.905 | 31.009 | 23.961 | 1257.447 | 971.664 | |
122.000 | phytane | -30.317 | non-adduct | 1.624 | 1.065 | 2 | 16 | 27.4 | -14.317 | -2.917 | -8.617 | 305.15 | -8.212 | -7.587 | -26.317 | -23.917 | -25.117 | 25 | 0.02466 | 220 | 170 | -7.587 | -8.617 | 17.981 | 31.344 | 24.220 | 1271.031 | 982.161 | 16.925 | 27.245 | 21.053 | 1104.823 | 853.727 |
122.000 | C19 | -31.061 | non-adduct | 1.624 | 0.469 | 3 | 16 | 29.4 | -15.061 | -1.661 | -8.361 | 305.15 | -8.212 | -7.587 | -27.061 | -22.661 | -24.861 | 24 | 0.02466 | 220 | 170 | -7.587 | -8.361 | 17.714 | 34.999 | 27.045 | 1419.268 | 1096.707 | 16.921 | 31.076 | 24.014 | 1260.193 | 973.786 |
122.000 | C21 | -30.324 | non-adduct | 1.624 | 0.765 | 3 | 16 | 29.4 | -14.324 | -0.924 | -7.624 | 305.15 | -8.212 | -7.587 | -26.324 | -21.924 | -24.124 | 24 | 0.02466 | 220 | 170 | -7.587 | -7.624 | 16.946 | 31.186 | 24.098 | 1264.643 | 977.224 | 16.908 | 31.020 | 23.970 | 1257.923 | 972.031 |
122.000 | C27aaa20R | -26.450 | non-adduct | 1.624 | 4.022 | 2 | 16 | 27.4 | -10.450 | 0.950 | -4.750 | 305.15 | -8.212 | -7.587 | 0.02466 | 220 | 170 | -7.587 | -4.750 | ||||||||||||||
122.000 | C28aaa20R | -27.690 | non-adduct | 1.624 | 0.405 | 2 | 16 | 27.4 | -11.690 | -0.290 | -5.990 | 305.15 | -8.212 | -7.587 | 0.02466 | 220 | 170 | -7.587 | -5.990 | ||||||||||||||
120.900 | C17 | -28.940 | non-adduct | 1.448 | 0.436 | 16 | 29.4 | -12.940 | 0.460 | -6.240 | 305.15 | -8.212 | -7.763 | -24.940 | -20.540 | -22.740 | 24 | 0.02466 | 220 | 170 | -7.763 | -6.240 | 15.325 | 25.361 | 19.597 | 1028.414 | 794.684 | 16.884 | 30.916 | 23.890 | 1253.690 | 968.761 | |
120.900 | phytane | -28.295 | non-adduct | 1.448 | 0.436 | 16 | 27.4 | -12.295 | -0.895 | -6.595 | 305.15 | -8.212 | -7.763 | -24.295 | -21.895 | -23.095 | 25 | 0.02466 | 220 | 170 | -7.763 | -6.595 | 15.694 | 23.640 | 18.267 | 958.620 | 740.752 | 16.890 | 27.127 | 20.962 | 1100.050 | 850.039 | |
120.900 | C19 | -29.005 | non-adduct | 1.448 | 0.436 | 16 | 29.4 | -13.005 | 0.395 | -6.305 | 305.15 | -8.212 | -7.763 | -25.005 | -20.605 | -22.805 | 24 | 0.02466 | 220 | 170 | -7.763 | -6.305 | 15.393 | 25.560 | 19.751 | 1036.494 | 800.927 | 16.885 | 30.921 | 23.893 | 1253.888 | 968.914 | |
120.900 | C21 | -29.920 | non-adduct | 1.448 | 0.575 | 2 | 16 | 29.4 | -13.920 | -0.520 | -7.220 | 305.15 | -8.212 | -7.763 | -25.920 | -21.520 | -23.720 | 24 | 0.02466 | 220 | 170 | -7.763 | -7.220 | 16.344 | 28.737 | 22.206 | 1165.323 | 900.477 | 16.901 | 30.990 | 23.947 | 1256.683 | 971.073 |
120.900 | C27aaa20R | -29.073 | non-adduct | 1.448 | 0.436 | 16 | 27.4 | -13.073 | -1.673 | -7.373 | 305.15 | -8.212 | -7.763 | 0.02466 | 220 | 170 | -7.763 | -7.373 | |||||||||||||||
120.900 | C28aaa20R | -31.324 | non-adduct | 1.448 | 0.436 | 16 | 27.4 | -15.324 | -3.924 | -9.624 | 305.15 | -8.212 | -7.763 | 0.02466 | 220 | 170 | -7.763 | -9.624 | |||||||||||||||
121.500 | C17 | -29.905 | non-adduct | 1.386 | 0.436 | 16 | 29.4 | -13.905 | -0.505 | -7.205 | 305.15 | -8.212 | -7.826 | -25.905 | -21.505 | -23.705 | 24 | 0.02466 | 220 | 170 | -7.826 | -7.205 | 16.264 | 28.440 | 21.976 | 1153.272 | 891.165 | 16.901 | 30.989 | 23.946 | 1256.636 | 971.037 | |
121.500 | phytane | -30.040 | non-adduct | 1.386 | 0.436 | 16 | 27.4 | -14.040 | -2.640 | -8.340 | 305.15 | -8.212 | -7.826 | -26.040 | -23.640 | -24.840 | 25 | 0.02466 | 220 | 170 | -7.826 | -8.340 | 17.448 | 29.129 | 22.509 | 1181.242 | 912.778 | 16.920 | 27.229 | 21.040 | 1104.167 | 853.220 | |
121.500 | C19 | -31.390 | non-adduct | 1.386 | 0.436 | 16 | 29.4 | -15.390 | -1.990 | -8.690 | 305.15 | -8.212 | -7.826 | -27.390 | -22.990 | -25.190 | 24 | 0.02466 | 220 | 170 | -7.826 | -8.690 | 17.813 | 35.558 | 27.476 | 1441.913 | 1114.206 | 16.926 | 31.101 | 24.033 | 1261.211 | 974.572 | |
121.500 | C21 | -31.589 | non-adduct | 1.386 | 0.436 | 16 | 29.4 | -15.589 | -2.189 | -8.889 | 305.15 | -8.212 | -7.826 | -27.589 | -23.189 | -25.389 | 24 | 0.02466 | 220 | 170 | -7.826 | -8.889 | 18.021 | 36.794 | 28.432 | 1492.048 | 1152.946 | 16.930 | 31.117 | 24.045 | 1261.828 | 975.049 | |
121.500 | C27aaa20R | -32.539 | non-adduct | 1.386 | 0.436 | 16 | 27.4 | -16.539 | -5.139 | -10.839 | 305.15 | -8.212 | -7.826 | 0.02466 | 220 | 170 | -7.826 | -10.839 | |||||||||||||||
121.500 | C28aaa20R | -28.999 | non-adduct | 1.386 | 0.436 | 16 | 27.4 | -12.999 | -1.599 | -7.299 | 305.15 | -8.212 | -7.826 | 0.02466 | 220 | 170 | -7.826 | -7.299 | |||||||||||||||
121.700 | C17 | -30.094 | non-adduct | 1.543 | 0.436 | 16 | 29.4 | -14.094 | -0.694 | -7.394 | 305.15 | -8.212 | -7.669 | -26.094 | -21.694 | -23.894 | 24 | 0.02466 | 220 | 170 | -7.669 | -7.394 | 16.623 | 29.821 | 23.043 | 1209.286 | 934.448 | 16.904 | 31.003 | 23.957 | 1257.216 | 971.485 | |
121.700 | phytane | -29.943 | non-adduct | 1.543 | 0.436 | 16 | 27.4 | -13.943 | -2.543 | -8.243 | 305.15 | -8.212 | -7.669 | -25.943 | -23.543 | -24.743 | 25 | 0.02466 | 220 | 170 | -7.669 | -8.243 | 17.508 | 29.363 | 22.690 | 1190.712 | 920.096 | 16.919 | 27.223 | 21.036 | 1103.936 | 853.041 | |
121.700 | C19 | -30.883 | non-adduct | 1.543 | 0.436 | 16 | 29.4 | -14.883 | -1.483 | -8.183 | 305.15 | -8.212 | -7.669 | -26.883 | -22.483 | -24.683 | 24 | 0.02466 | 220 | 170 | -7.669 | -8.183 | 17.445 | 33.561 | 25.933 | 1360.933 | 1051.630 | 16.918 | 31.063 | 24.003 | 1259.643 | 973.360 | |
121.700 | C21 | -30.310 | non-adduct | 1.543 | 0.436 | 16 | 29.4 | -14.310 | -0.910 | -7.610 | 305.15 | -8.212 | -7.669 | -26.310 | -21.910 | -24.110 | 24 | 0.02466 | 220 | 170 | -7.669 | -7.610 | 16.848 | 30.759 | 23.768 | 1247.310 | 963.831 | 16.908 | 31.019 | 23.969 | 1257.879 | 971.998 | |
121.700 | C27aaa20R | -23.121 | non-adduct | 1.543 | 0.441 | 16 | 27.4 | -7.121 | 4.279 | -1.421 | 305.15 | -8.212 | -7.669 | 0.02466 | 220 | 170 | -7.669 | -1.421 | |||||||||||||||
121.700 | C28aaa20R | -31.251 | non-adduct | 1.543 | 0.436 | 16 | 27.4 | -15.251 | -3.851 | -9.551 | 305.15 | -8.212 | -7.669 | 0.02466 | 220 | 170 | -7.669 | -9.551 | |||||||||||||||
122.000 | phytane | -30.317 | non-adduct | 1.624 | 1.065 | 2 | 16 | 27.4 | -14.317 | -2.917 | -8.617 | 305.15 | -8.212 | -7.587 | -26.317 | -23.917 | -25.117 | 25 | 0.02466 | 220 | 170 | -7.587 | -8.617 | 17.981 | 31.344 | 24.220 | 1271.031 | 982.161 | 16.925 | 27.245 | 21.053 | 1104.823 | 853.727 |
122.000 | C19 | -31.061 | non-adduct | 1.624 | 0.469 | 3 | 16 | 29.4 | -15.061 | -1.661 | -8.361 | 305.15 | -8.212 | -7.587 | -27.061 | -22.661 | -24.861 | 24 | 0.02466 | 220 | 170 | -7.587 | -8.361 | 17.714 | 34.999 | 27.045 | 1419.268 | 1096.707 | 16.921 | 31.076 | 24.014 | 1260.193 | 973.786 |
122.000 | C21 | -30.324 | non-adduct | 1.624 | 0.765 | 3 | 16 | 29.4 | -14.324 | -0.924 | -7.624 | 305.15 | -8.212 | -7.587 | -26.324 | -21.924 | -24.124 | 24 | 0.02466 | 220 | 170 | -7.587 | -7.624 | 16.946 | 31.186 | 24.098 | 1264.643 | 977.224 | 16.908 | 31.020 | 23.970 | 1257.923 | 972.031 |
122.000 | C27aaa20R | -26.450 | non-adduct | 1.624 | 4.022 | 2 | 16 | 27.4 | -10.450 | 0.950 | -4.750 | 305.15 | -8.212 | -7.587 | 0.02466 | 220 | 170 | -7.587 | -4.750 | ||||||||||||||
122.000 | C28aaa20R | -27.690 | non-adduct | 1.624 | 0.405 | 2 | 16 | 27.4 | -11.690 | -0.290 | -5.990 | 305.15 | -8.212 | -7.587 | 0.02466 | 220 | 170 | -7.587 | -5.990 | ||||||||||||||
118.000 | phytane | -30.713 | non-adduct | 2.199 | 0.310 | 16 | 27.4 | -14.713 | -3.313 | -9.013 | 305.15 | -8.212 | -7.012 | -26.713 | -24.313 | -25.513 | 25 | 0.02466 | 220 | 170 | -7.012 | -9.013 | 18.986 | 36.578 | 28.265 | 1483.305 | 1146.190 | 16.932 | 27.268 | 21.071 | 1105.766 | 854.456 | |
118.000 | C19 | -30.287 | non-adduct | 2.199 | 0.315 | 16 | 29.4 | -14.287 | -0.887 | -7.587 | 305.15 | -8.212 | -7.012 | -26.287 | -21.887 | -24.087 | 24 | 0.02466 | 220 | 170 | -7.012 | -7.587 | 17.496 | 33.825 | 26.137 | 1371.649 | 1059.911 | 16.907 | 31.018 | 23.968 | 1257.808 | 971.942 | |
118.000 | C21 | -29.641 | non-adduct | 2.199 | 0.311 | 16 | 29.4 | -13.641 | -0.241 | -6.941 | 305.15 | -8.212 | -7.012 | -25.641 | -21.241 | -23.441 | 24 | 0.02466 | 220 | 170 | -7.012 | -6.941 | 16.823 | 30.654 | 23.687 | 1243.081 | 960.563 | 16.896 | 30.969 | 23.930 | 1255.829 | 970.413 | |
118.000 | C27aaa20R | -29.868 | non-adduct | 2.199 | 0.299 | 16 | 27.4 | -13.868 | -2.468 | -8.168 | 305.15 | -8.212 | -7.012 | 0.02466 | 220 | 170 | -7.012 | -8.168 | |||||||||||||||
118.000 | C28aaa20R | -27.948 | non-adduct | 2.199 | 0.315 | 16 | 27.4 | -11.948 | -0.548 | -6.248 | 305.15 | -8.212 | -7.012 | 0.02466 | 220 | 170 | -7.012 | -6.248 | |||||||||||||||
119.000 | phytane | -29.357 | non-adduct | 1.923 | 0.298 | 16 | 27.4 | -13.357 | -1.957 | -7.657 | 305.15 | -8.212 | -7.288 | -25.357 | -22.957 | -24.157 | 25 | 0.02466 | 220 | 170 | -7.288 | -7.657 | 17.286 | 28.521 | 22.039 | 1156.553 | 893.700 | 16.908 | 27.189 | 21.010 | 1102.550 | 851.971 | |
119.000 | C19 | -29.394 | non-adduct | 1.923 | 0.299 | 16 | 29.4 | -13.394 | 0.006 | -6.694 | 305.15 | -8.212 | -7.288 | -25.394 | -20.994 | -23.194 | 24 | 0.02466 | 220 | 170 | -7.288 | -6.694 | 16.283 | 28.508 | 22.029 | 1156.047 | 893.309 | 16.892 | 30.950 | 23.916 | 1255.073 | 969.829 | |
119.000 | C21 | -29.194 | non-adduct | 1.923 | 0.299 | 16 | 29.4 | -13.194 | 0.206 | -6.494 | 305.15 | -8.212 | -7.288 | -25.194 | -20.794 | -22.994 | 24 | 0.02466 | 220 | 170 | -7.288 | -6.494 | 16.075 | 27.759 | 21.450 | 1125.667 | 869.834 | 16.888 | 30.935 | 23.904 | 1254.462 | 969.357 | |
119.000 | C27aaa20R | -29.501 | non-adduct | 1.923 | 0.304 | 16 | 27.4 | -13.501 | -2.101 | -7.801 | 305.15 | -8.212 | -7.288 | 0.02466 | 220 | 170 | -7.288 | -7.801 | |||||||||||||||
119.000 | C28aaa20R | -24.912 | non-adduct | 1.923 | 0.382 | 16 | 27.4 | -8.912 | 2.488 | -3.212 | 305.15 | -8.212 | -7.288 | 0.02466 | 220 | 170 | -7.288 | -3.212 | |||||||||||||||
115.885 | phytane | -27.586 | non-adduct | 3.260 | 0.331 | 16 | 27.4 | -11.586 | -0.186 | -5.886 | 305.15 | -8.212 | -5.952 | -23.586 | -21.186 | -22.386 | 25 | 0.02466 | 220 | 170 | -5.952 | -5.886 | 16.811 | 26.865 | 20.759 | 1089.406 | 841.814 | 16.878 | 27.086 | 20.930 | 1098.393 | 848.758 | |
115.885 | C19 | -27.896 | non-adduct | 3.260 | 0.324 | 16 | 29.4 | -11.896 | 1.504 | -5.196 | 305.15 | -8.212 | -5.952 | -23.896 | -19.496 | -21.696 | 24 | 0.02466 | 220 | 170 | -5.952 | -5.196 | 16.093 | 27.823 | 21.500 | 1128.277 | 871.851 | 16.866 | 30.838 | 23.829 | 1250.522 | 966.313 | |
115.885 | C21 | -27.158 | non-adduct | 3.260 | 0.337 | 16 | 29.4 | -11.158 | 2.242 | -4.458 | 305.15 | -8.212 | -5.952 | -23.158 | -18.758 | -20.958 | 24 | 0.02466 | 220 | 170 | -5.952 | -4.458 | 15.327 | 25.366 | 19.601 | 1028.635 | 794.855 | 16.853 | 30.783 | 23.787 | 1248.298 | 964.594 | |
119.950 | phytane | -27.754 | non-adduct | 2.598 | 0.306 | 16 | 27.4 | -11.754 | -0.354 | -6.054 | 305.15 | -8.212 | -6.614 | -23.754 | -21.354 | -22.554 | 25 | 0.02466 | 220 | 170 | -6.614 | -6.054 | 16.308 | 25.311 | 19.559 | 1026.412 | 793.136 | 16.881 | 27.096 | 20.938 | 1098.785 | 849.061 | |
119.950 | C19 | -28.499 | non-adduct | 2.598 | 0.305 | 16 | 29.4 | -12.499 | 0.901 | -5.799 | 305.15 | -8.212 | -6.614 | -24.499 | -20.099 | -22.299 | 24 | 0.02466 | 220 | 170 | -6.614 | -5.799 | 16.044 | 27.650 | 21.366 | 1121.268 | 866.435 | 16.876 | 30.883 | 23.864 | 1252.351 | 967.726 | |
119.950 | C21 | -28.514 | non-adduct | 2.598 | 0.303 | 16 | 29.4 | -12.514 | 0.886 | -5.814 | 305.15 | -8.212 | -6.614 | -24.514 | -20.114 | -22.314 | 24 | 0.02466 | 220 | 170 | -6.614 | -5.814 | 16.059 | 27.704 | 21.408 | 1123.456 | 868.125 | 16.877 | 30.884 | 23.865 | 1252.396 | 967.760 | |
119.950 | C27aaa20R | -28.169 | non-adduct | 2.598 | 0.313 | 16 | 27.4 | -12.169 | -0.769 | -6.469 | 305.15 | -8.212 | -6.614 | 0.02466 | 220 | 170 | -6.614 | -6.469 | |||||||||||||||
119.950 | C28aaa20R | -23.105 | non-adduct | 2.598 | 0.420 | 16 | 27.4 | -7.105 | 4.295 | -1.405 | 305.15 | -8.212 | -6.614 | 0.02466 | 220 | 170 | -6.614 | -1.405 | |||||||||||||||
115.000 | phytane | -28.083 | non-adduct | 3.177 | 1.089 | 2 | 16 | 27.4 | -12.083 | -0.683 | -6.383 | 305.15 | -8.212 | -6.034 | -24.083 | -21.683 | -22.883 | 25 | 0.02466 | 220 | 170 | -6.034 | -6.383 | 17.243 | 28.362 | 21.916 | 1150.107 | 888.719 | 16.886 | 27.115 | 20.953 | 1099.554 | 849.655 |
115.000 | C19 | -28.865 | non-adduct | 3.177 | 1.312 | 2 | 16 | 29.4 | -12.865 | 0.535 | -6.165 | 305.15 | -8.212 | -6.034 | -24.865 | -20.465 | -22.665 | 24 | 0.02466 | 220 | 170 | -6.034 | -6.165 | 17.016 | 31.502 | 24.342 | 1277.447 | 987.118 | 16.883 | 30.910 | 23.885 | 1253.462 | 968.584 |
115.000 | C21 | -29.697 | non-adduct | 3.177 | 2.280 | 2 | 16 | 29.4 | -13.697 | -0.297 | -6.997 | 305.15 | -8.212 | -6.034 | -25.697 | -21.297 | -23.497 | 24 | 0.02466 | 220 | 170 | -6.034 | -6.997 | 17.883 | 35.963 | 27.790 | 1458.368 | 1126.920 | 16.897 | 30.973 | 23.934 | 1256.000 | 970.545 |
115.000 | C27aaa20R | -26.683 | non-adduct | 3.177 | 1.510 | 2 | 16 | 27.4 | -10.683 | 0.717 | -4.983 | 305.15 | -8.212 | -6.034 | 0.02466 | 220 | 170 | -6.034 | -4.983 | ||||||||||||||
115.000 | C28aaa20R | -26.622 | non-adduct | 3.177 | 1.582 | 2 | 16 | 27.4 | -10.622 | 0.778 | -4.922 | 305.15 | -8.212 | -6.034 | 0.02466 | 220 | 170 | -6.034 | -4.922 | ||||||||||||||
111.080 | phytane | -27.205 | non-adduct | 3.528 | 0.315 | 16 | 27.4 | -11.205 | 0.195 | -5.505 | 305.15 | -8.212 | -5.684 | -23.205 | -20.805 | -22.005 | 25 | 0.02466 | 220 | 170 | -5.684 | -5.505 | 16.689 | 26.469 | 20.454 | 1073.374 | 829.425 | 16.871 | 27.064 | 20.913 | 1097.504 | 848.071 | |
111.080 | C19 | -27.676 | non-adduct | 3.528 | 0.312 | 16 | 29.4 | -11.676 | 1.724 | -4.976 | 305.15 | -8.212 | -5.684 | -23.676 | -19.276 | -21.476 | 24 | 0.02466 | 220 | 170 | -5.684 | -4.976 | 16.138 | 27.984 | 21.624 | 1134.809 | 876.898 | 16.862 | 30.822 | 23.817 | 1249.859 | 965.800 | |
111.080 | C21 | -26.286 | non-adduct | 3.528 | 0.334 | 16 | 29.4 | -10.286 | 3.114 | -3.586 | 305.15 | -8.212 | -5.684 | -22.286 | -17.886 | -20.086 | 24 | 0.02466 | 220 | 170 | -5.684 | -3.586 | 14.697 | 23.649 | 18.274 | 958.991 | 741.038 | 16.838 | 30.719 | 23.737 | 1245.685 | 962.575 | |
111.080 | C27aaa20R | -32.632 | non-adduct | 3.528 | 0.301 | 16 | 27.4 | -16.632 | -5.232 | -10.932 | 305.15 | -8.212 | -5.684 | 0.02466 | 220 | 170 | -5.684 | -10.932 | |||||||||||||||
111.080 | C28aaa20R | -28.325 | non-adduct | 3.528 | 0.321 | 16 | 27.4 | -12.325 | -0.925 | -6.625 | 305.15 | -8.212 | -5.684 | 0.02466 | 220 | 170 | -5.684 | -6.625 | |||||||||||||||
106.900 | phytane | -28.212 | non-adduct | 3.744 | 0.140 | 2 | 16 | 27.4 | -12.212 | -0.812 | -6.512 | 305.15 | -8.212 | -5.468 | -24.212 | -21.812 | -23.012 | 25 | 0.02466 | 220 | 170 | -5.468 | -6.512 | 17.958 | 31.239 | 24.139 | 1266.794 | 978.887 | 16.889 | 27.122 | 20.958 | 1099.856 | 849.889 |
106.900 | C19 | -27.976 | non-adduct | 3.744 | 0.164 | 2 | 16 | 29.4 | -11.976 | 1.424 | -5.276 | 305.15 | -8.212 | -5.468 | -23.976 | -19.576 | -21.776 | 24 | 0.02466 | 220 | 170 | -5.468 | -5.276 | 16.671 | 30.019 | 23.196 | 1217.315 | 940.653 | 16.867 | 30.844 | 23.834 | 1250.765 | 966.500 |
106.900 | C21 | -27.787 | non-adduct | 3.744 | 0.478 | 2 | 16 | 29.4 | -11.787 | 1.613 | -5.087 | 305.15 | -8.212 | -5.468 | -23.787 | -19.387 | -21.587 | 24 | 0.02466 | 220 | 170 | -5.468 | -5.087 | 16.475 | 29.235 | 22.591 | 1185.526 | 916.088 | 16.864 | 30.830 | 23.823 | 1250.193 | 966.058 |
98.090 | phytane | -29.265 | non-adduct | 2.661 | 0.025 | 2 | 16 | 27.4 | -13.265 | -1.865 | -7.565 | 305.15 | -8.212 | -6.551 | -25.265 | -22.865 | -24.065 | 25 | 0.02466 | 220 | 170 | -6.551 | -7.565 | 17.947 | 31.191 | 24.102 | 1264.832 | 977.370 | 16.907 | 27.184 | 21.005 | 1102.333 | 851.803 |
98.090 | C19 | -29.140 | non-adduct | 2.661 | 0.284 | 2 | 16 | 29.4 | -13.140 | 0.260 | -6.440 | 305.15 | -8.212 | -6.551 | -25.140 | -20.740 | -22.940 | 24 | 0.02466 | 220 | 170 | -6.551 | -6.440 | 16.775 | 30.449 | 23.528 | 1234.735 | 954.114 | 16.887 | 30.931 | 23.901 | 1254.300 | 969.232 |
98.090 | C21 | -28.993 | non-adduct | 2.661 | 0.229 | 2 | 16 | 29.4 | -12.993 | 0.407 | -6.293 | 305.15 | -8.212 | -6.551 | -24.993 | -20.593 | -22.793 | 24 | 0.02466 | 220 | 170 | -6.551 | -6.293 | 16.621 | 29.814 | 23.038 | 1209.019 | 934.242 | 16.885 | 30.920 | 23.893 | 1253.850 | 968.884 |
117.010 | phytane | -28.058 | non-adduct | 2.685 | 0.000 | 2 | 16 | 27.4 | -12.058 | -0.658 | -6.358 | 305.15 | -8.212 | -6.527 | -24.058 | -21.658 | -22.858 | 25 | 0.02466 | 220 | 170 | -6.527 | -6.358 | 16.713 | 26.548 | 20.514 | 1076.547 | 831.877 | 16.886 | 27.114 | 20.951 | 1099.495 | 849.610 |
117.010 | C19 | -28.553 | non-adduct | 2.685 | 0.023 | 2 | 16 | 29.4 | -12.553 | 0.847 | -5.853 | 305.15 | -8.212 | -6.527 | -24.553 | -20.153 | -22.353 | 24 | 0.02466 | 220 | 170 | -6.527 | -5.853 | 16.188 | 28.161 | 21.761 | 1141.982 | 882.441 | 16.877 | 30.887 | 23.867 | 1252.512 | 967.850 |
117.010 | C21 | -25.975 | non-adduct | 2.685 | 0.247 | 2 | 16 | 29.4 | -9.975 | 3.425 | -3.275 | 305.15 | -8.212 | -6.527 | -21.975 | -17.575 | -19.775 | 24 | 0.02466 | 220 | 170 | -6.527 | -3.275 | 13.515 | 20.983 | 16.214 | 850.896 | 657.510 | 16.833 | 30.696 | 23.719 | 1244.755 | 961.856 |
105.100 | phytane | -28.179 | non-adduct | 3.391 | 0.305 | 2 | 16 | 27.4 | -12.179 | -0.779 | -6.479 | 305.15 | -8.212 | -5.820 | -24.179 | -21.779 | -22.979 | 25 | 0.02466 | 220 | 170 | -5.820 | -6.479 | 17.563 | 29.580 | 22.857 | 1199.510 | 926.894 | 16.888 | 27.121 | 20.957 | 1099.779 | 849.830 |
105.100 | C19 | -28.521 | non-adduct | 3.391 | 0.531 | 2 | 16 | 29.4 | -12.521 | 0.879 | -5.821 | 305.15 | -8.212 | -5.820 | -24.521 | -20.121 | -22.321 | 24 | 0.02466 | 220 | 170 | -5.820 | -5.821 | 16.878 | 30.889 | 23.868 | 1252.579 | 967.902 | 16.877 | 30.885 | 23.865 | 1252.417 | 967.776 |
105.100 | C21 | -28.000 | non-adduct | 3.391 | 0.370 | 2 | 16 | 29.4 | -12.000 | 1.400 | -5.300 | 305.15 | -8.212 | -5.820 | -24.000 | -19.600 | -21.800 | 24 | 0.02466 | 220 | 170 | -5.820 | -5.300 | 16.336 | 28.704 | 22.181 | 1164.007 | 899.460 | 16.868 | 30.846 | 23.835 | 1250.837 | 966.556 |
105.100 | C27aaa20R | -32.544 | non-adduct | 3.391 | 2.706 | 2 | 16 | 27.4 | -16.544 | -5.144 | -10.844 | 305.15 | -8.212 | -5.820 | 0.02466 | 220 | 170 | -5.820 | -10.844 | ||||||||||||||
110.100 | phytane | -26.819 | non-adduct | 4.082 | 0.162 | 3 | 16 | 27.4 | -10.819 | 0.581 | -5.119 | 305.15 | -8.212 | -5.129 | -22.819 | -20.419 | -21.619 | 25 | 0.02466 | 220 | 170 | -5.129 | -5.119 | 16.854 | 27.006 | 20.868 | 1095.136 | 846.241 | 16.865 | 27.042 | 20.896 | 1096.605 | 847.377 |
110.100 | C19 | -27.373 | non-adduct | 4.082 | 0.393 | 3 | 16 | 29.4 | -11.373 | 2.027 | -4.673 | 305.15 | -8.212 | -5.129 | -23.373 | -18.973 | -21.173 | 24 | 0.02466 | 220 | 170 | -5.129 | -4.673 | 16.391 | 28.912 | 22.341 | 1172.415 | 905.957 | 16.857 | 30.799 | 23.799 | 1248.946 | 965.095 |
110.100 | C21 | -26.449 | non-adduct | 4.082 | 0.250 | 3 | 16 | 29.4 | -10.449 | 2.951 | -3.749 | 305.15 | -8.212 | -5.129 | -22.449 | -18.049 | -20.249 | 24 | 0.02466 | 220 | 170 | -5.129 | -3.749 | 15.432 | 25.678 | 19.842 | 1041.282 | 804.627 | 16.841 | 30.731 | 23.746 | 1246.173 | 962.952 |
102.890 | phytane | -28.722 | non-adduct | 1.897 | 0.288 | 2 | 16 | 27.4 | -12.722 | -1.322 | -7.022 | 305.15 | -8.212 | -7.314 | -24.722 | -22.322 | -23.522 | 25 | 0.02466 | 220 | 170 | -7.314 | -7.022 | 16.598 | 26.183 | 20.233 | 1061.777 | 820.464 | 16.897 | 27.152 | 20.981 | 1101.053 | 850.814 |
102.890 | C19 | -29.099 | non-adduct | 1.897 | 0.354 | 2 | 16 | 29.4 | -13.099 | 0.301 | -6.399 | 305.15 | -8.212 | -7.314 | -25.099 | -20.699 | -22.899 | 24 | 0.02466 | 220 | 170 | -7.314 | -6.399 | 15.950 | 27.329 | 21.118 | 1108.241 | 856.368 | 16.887 | 30.928 | 23.899 | 1254.175 | 969.135 |
102.890 | C21 | -27.889 | non-adduct | 1.897 | 0.178 | 2 | 16 | 29.4 | -11.889 | 1.511 | -5.189 | 305.15 | -8.212 | -7.314 | -23.889 | -19.489 | -21.689 | 24 | 0.02466 | 220 | 170 | -7.314 | -5.189 | 14.693 | 23.638 | 18.266 | 958.554 | 740.701 | 16.866 | 30.837 | 23.829 | 1250.501 | 966.297 |
123.000 | C21 | -30.870 | non-adduct | -0.775 | 0.207 | 2 | 16 | 29.4 | -14.870 | -1.470 | -8.170 | 305.15 | -8.212 | -9.986 | -26.870 | -22.470 | -24.670 | 24 | 0.02466 | 220 | 170 | -9.986 | -8.170 | 15.055 | 24.594 | 19.004 | 997.325 | 770.660 | 16.917 | 31.062 | 24.002 | 1259.602 | 973.329 |
101.100 | phytane | -29.673 | non-adduct | 2.776 | 0.511 | 2 | 16 | 27.4 | -13.673 | -2.273 | -7.973 | 305.15 | -8.212 | -6.436 | -25.673 | -23.273 | -24.473 | 25 | 0.02466 | 220 | 170 | -6.436 | -7.973 | 18.489 | 33.790 | 26.110 | 1370.224 | 1058.809 | 16.914 | 27.207 | 21.024 | 1103.296 | 852.547 |
101.100 | C19 | -29.340 | non-adduct | 2.776 | 0.460 | 2 | 16 | 29.4 | -13.340 | 0.060 | -6.640 | 305.15 | -8.212 | -6.436 | -25.340 | -20.940 | -23.140 | 24 | 0.02466 | 220 | 170 | -6.436 | -6.640 | 17.100 | 31.884 | 24.638 | 1292.958 | 999.104 | 16.891 | 30.946 | 23.913 | 1254.910 | 969.703 |
101.100 | C21 | -28.391 | non-adduct | 2.776 | 0.116 | 2 | 16 | 29.4 | -12.391 | 1.009 | -5.691 | 305.15 | -8.212 | -6.436 | -24.391 | -19.991 | -22.191 | 24 | 0.02466 | 220 | 170 | -6.436 | -5.691 | 16.112 | 27.891 | 21.552 | 1131.019 | 873.969 | 16.874 | 30.875 | 23.858 | 1252.020 | 967.470 |
101.900 | phytane | -28.764 | non-adduct | 2.997 | 0.551 | 2 | 16 | 27.4 | -12.764 | -1.364 | -7.064 | 305.15 | -8.212 | -6.215 | -24.764 | -22.364 | -23.564 | 25 | 0.02466 | 220 | 170 | -6.215 | -7.064 | 17.768 | 30.420 | 23.506 | 1233.565 | 953.209 | 16.898 | 27.154 | 20.983 | 1101.153 | 850.891 |
101.900 | C19 | -28.577 | non-adduct | 2.997 | 1.064 | 2 | 16 | 29.4 | -12.577 | 0.823 | -5.877 | 305.15 | -8.212 | -6.215 | -24.577 | -20.177 | -22.377 | 24 | 0.02466 | 220 | 170 | -6.215 | -5.877 | 16.532 | 29.458 | 22.763 | 1194.560 | 923.069 | 16.878 | 30.889 | 23.869 | 1252.586 | 967.907 |
101.900 | C21 | -28.055 | non-adduct | 2.997 | 0.640 | 2 | 16 | 29.4 | -12.055 | 1.345 | -5.355 | 305.15 | -8.212 | -6.215 | -24.055 | -19.655 | -21.855 | 24 | 0.02466 | 220 | 170 | -6.215 | -5.355 | 15.990 | 27.464 | 21.222 | 1113.711 | 860.595 | 16.869 | 30.850 | 23.838 | 1251.005 | 966.685 |
94.560 | phytane | -28.930 | non-adduct | 2.638 | 0.283 | 2 | 16 | 27.4 | -12.930 | -1.530 | -7.230 | 305.15 | -8.212 | -6.573 | -24.930 | -22.530 | -23.730 | 25 | 0.02466 | 220 | 170 | -6.573 | -7.230 | 17.573 | 29.622 | 22.890 | 1201.231 | 928.224 | 16.901 | 27.164 | 20.990 | 1101.542 | 851.192 |
94.560 | C19 | -29.457 | non-adduct | 2.638 | 0.139 | 2 | 16 | 29.4 | -13.457 | -0.057 | -6.757 | 305.15 | -8.212 | -6.573 | -25.457 | -21.057 | -23.257 | 24 | 0.02466 | 220 | 170 | -6.573 | -6.757 | 17.081 | 31.797 | 24.570 | 1289.402 | 996.356 | 16.893 | 30.955 | 23.920 | 1255.267 | 969.979 |
94.560 | C21 | -28.868 | non-adduct | 2.638 | 0.177 | 2 | 16 | 29.4 | -12.868 | 0.532 | -6.168 | 305.15 | -8.212 | -6.573 | -24.868 | -20.468 | -22.668 | 24 | 0.02466 | 220 | 170 | -6.573 | -6.168 | 16.468 | 29.209 | 22.570 | 1184.463 | 915.267 | 16.883 | 30.911 | 23.885 | 1253.471 | 968.591 |
125.015 | phytane | -28.780 | non-adduct | -0.231 | 0.840 | 2 | 16 | 27.4 | -12.780 | -1.380 | -7.080 | 305.15 | -8.212 | -9.443 | -24.780 | -22.380 | -23.580 | 25 | 0.02466 | 220 | 170 | -9.443 | -7.080 | 14.479 | 20.911 | 16.158 | 847.965 | 655.246 | 16.898 | 27.155 | 20.984 | 1101.191 | 850.920 |
125.015 | C19 | -28.290 | non-adduct | -0.231 | 2.003 | 2 | 16 | 29.4 | -12.290 | 1.110 | -5.590 | 305.15 | -8.212 | -9.443 | -24.290 | -19.890 | -22.090 | 24 | 0.02466 | 220 | 170 | -9.443 | -5.590 | 12.933 | 19.878 | 15.360 | 806.087 | 622.885 | 16.873 | 30.867 | 23.852 | 1251.714 | 967.234 |
125.015 | C21 | -27.983 | non-adduct | -0.231 | 2.672 | 2 | 16 | 29.4 | -11.983 | 1.417 | -5.283 | 305.15 | -8.212 | -9.443 | -23.983 | -19.583 | -21.783 | 24 | 0.02466 | 220 | 170 | -9.443 | -5.283 | 12.616 | 19.325 | 14.933 | 783.645 | 605.544 | 16.867 | 30.844 | 23.834 | 1250.788 | 966.518 |
125.015 | C27aaa20R | -24.155 | non-adduct | -0.231 | 0.410 | 16 | 27.4 | -8.155 | 3.245 | -2.455 | 305.15 | -8.212 | -9.443 | 0.02466 | 220 | 170 | -9.443 | -2.455 | |||||||||||||||
125.015 | C28aaa20R | -31.210 | non-adduct | -0.231 | 0.297 | 16 | 27.4 | -15.210 | -3.810 | -9.510 | 305.15 | -8.212 | -9.443 | 0.02466 | 220 | 170 | -9.443 | -9.510 | |||||||||||||||
124.000 | phytane | -29.414 | non-adduct | 0.048 | 0.299 | 16 | 27.4 | -13.414 | -2.014 | -7.714 | 305.15 | -8.212 | -9.163 | -25.414 | -23.014 | -24.214 | 25 | 0.02466 | 220 | 170 | -9.163 | -7.714 | 15.424 | 22.974 | 17.753 | 931.650 | 719.911 | 16.909 | 27.192 | 21.012 | 1102.685 | 852.075 | |
124.000 | C19 | -29.899 | non-adduct | 0.048 | 0.297 | 16 | 29.4 | -13.899 | -0.499 | -7.199 | 305.15 | -8.212 | -9.163 | -25.899 | -21.499 | -23.699 | 24 | 0.02466 | 220 | 170 | -9.163 | -7.199 | 14.889 | 24.146 | 18.659 | 979.176 | 756.636 | 16.901 | 30.988 | 23.945 | 1256.620 | 971.024 | |
124.000 | C21 | -29.552 | non-adduct | 0.048 | 0.299 | 16 | 29.4 | -13.552 | -0.152 | -6.852 | 305.15 | -8.212 | -9.163 | -25.552 | -21.152 | -23.352 | 24 | 0.02466 | 220 | 170 | -9.163 | -6.852 | 14.528 | 23.226 | 17.948 | 941.865 | 727.805 | 16.895 | 30.962 | 23.925 | 1255.557 | 970.203 | |
124.000 | C27aaa20R | -30.128 | non-adduct | 0.048 | 0.301 | 16 | 27.4 | -14.128 | -2.728 | -8.428 | 305.15 | -8.212 | -9.163 | 0.02466 | 220 | 170 | -9.163 | -8.428 | |||||||||||||||
124.000 | C28aaa20R | -37.251 | non-adduct | 0.048 | 0.369 | 16 | 27.4 | -21.251 | -9.851 | -15.551 | 305.15 | -8.212 | -9.163 | 0.02466 | 220 | 170 | -9.163 | -15.551 | |||||||||||||||
96.890 | phytane | -29.103 | non-adduct | 2.634 | 0.300 | 16 | 27.4 | -13.103 | -1.703 | -7.403 | 305.15 | -8.212 | -6.577 | -25.103 | -22.703 | -23.903 | 25 | 0.02466 | 220 | 170 | -6.577 | -7.403 | 17.750 | 30.344 | 23.447 | 1230.478 | 950.824 | 16.904 | 27.174 | 20.998 | 1101.950 | 851.507 | |
96.890 | C19 | -29.681 | non-adduct | 2.634 | 0.298 | 16 | 29.4 | -13.681 | -0.281 | -6.981 | 305.15 | -8.212 | -6.577 | -25.681 | -21.281 | -23.481 | 24 | 0.02466 | 220 | 170 | -6.577 | -6.981 | 17.310 | 32.886 | 25.412 | 1333.568 | 1030.485 | 16.897 | 30.972 | 23.933 | 1255.951 | 970.508 | |
96.890 | C21 | -28.838 | non-adduct | 2.634 | 0.303 | 16 | 29.4 | -12.838 | 0.562 | -6.138 | 305.15 | -8.212 | -6.577 | -24.838 | -20.438 | -22.638 | 24 | 0.02466 | 220 | 170 | -6.577 | -6.138 | 16.433 | 29.073 | 22.466 | 1178.963 | 911.017 | 16.882 | 30.908 | 23.884 | 1253.380 | 968.521 | |
96.890 | C27aaa20R | -32.124 | non-adduct | 2.634 | 0.299 | 16 | 27.4 | -16.124 | -4.724 | -10.424 | 305.15 | -8.212 | -6.577 | 0.02466 | 220 | 170 | -6.577 | -10.424 | |||||||||||||||
96.890 | C28aaa20R | -24.452 | non-adduct | 2.634 | 0.403 | 16 | 27.4 | -8.452 | 2.948 | -2.752 | 305.15 | -8.212 | -6.577 | 0.02466 | 220 | 170 | -6.577 | -2.752 | |||||||||||||||
106.900 | phytane | -28.212 | non-adduct | 3.744 | 0.140 | 2 | 16 | 27.4 | -12.212 | -0.812 | -6.512 | 305.15 | -8.212 | -5.468 | -24.212 | -21.812 | -23.012 | 25 | 0.02466 | 220 | 170 | -5.468 | -6.512 | 17.958 | 31.239 | 24.139 | 1266.794 | 978.887 | 16.889 | 27.122 | 20.958 | 1099.856 | 849.889 |
106.900 | C19 | -27.976 | non-adduct | 3.744 | 0.164 | 2 | 16 | 29.4 | -11.976 | 1.424 | -5.276 | 305.15 | -8.212 | -5.468 | -23.976 | -19.576 | -21.776 | 24 | 0.02466 | 220 | 170 | -5.468 | -5.276 | 16.671 | 30.019 | 23.196 | 1217.315 | 940.653 | 16.867 | 30.844 | 23.834 | 1250.765 | 966.500 |
106.900 | C21 | -27.787 | non-adduct | 3.744 | 0.478 | 2 | 16 | 29.4 | -11.787 | 1.613 | -5.087 | 305.15 | -8.212 | -5.468 | -23.787 | -19.387 | -21.587 | 24 | 0.02466 | 220 | 170 | -5.468 | -5.087 | 16.475 | 29.235 | 22.591 | 1185.526 | 916.088 | 16.864 | 30.830 | 23.823 | 1250.193 | 966.058 |
106.900 | C27aaa20R | -28.041 | non-adduct | 3.744 | 0.325 | 16 | 27.4 | -12.041 | -0.641 | -6.341 | 305.15 | -8.212 | -5.468 | 0.02466 | 220 | 170 | -5.468 | -6.341 | |||||||||||||||
106.900 | C28aaa20R | -20.932 | non-adduct | 3.744 | 0.513 | 16 | 27.4 | -4.932 | 6.468 | 0.768 | 305.15 | -8.212 | -5.468 | 0.02466 | 220 | 170 | -5.468 | 0.768 | |||||||||||||||
98.090 | phytane | -29.265 | non-adduct | 2.661 | 0.025 | 2 | 16 | 27.4 | -13.265 | -1.865 | -7.565 | 305.15 | -8.212 | -6.551 | -25.265 | -22.865 | -24.065 | 25 | 0.02466 | 220 | 170 | -6.551 | -7.565 | 17.947 | 31.191 | 24.102 | 1264.832 | 977.370 | 16.907 | 27.184 | 21.005 | 1102.333 | 851.803 |
98.090 | C19 | -29.140 | non-adduct | 2.661 | 0.284 | 2 | 16 | 29.4 | -13.140 | 0.260 | -6.440 | 305.15 | -8.212 | -6.551 | -25.140 | -20.740 | -22.940 | 24 | 0.02466 | 220 | 170 | -6.551 | -6.440 | 16.775 | 30.449 | 23.528 | 1234.735 | 954.114 | 16.887 | 30.931 | 23.901 | 1254.300 | 969.232 |
98.090 | C21 | -28.993 | non-adduct | 2.661 | 0.229 | 2 | 16 | 29.4 | -12.993 | 0.407 | -6.293 | 305.15 | -8.212 | -6.551 | -24.993 | -20.593 | -22.793 | 24 | 0.02466 | 220 | 170 | -6.551 | -6.293 | 16.621 | 29.814 | 23.038 | 1209.019 | 934.242 | 16.885 | 30.920 | 23.893 | 1253.850 | 968.884 |
98.090 | C27aaa20R | -27.848 | non-adduct | 2.661 | 0.328 | 16 | 27.4 | -11.848 | -0.448 | -6.148 | 305.15 | -8.212 | -6.551 | 0.02466 | 220 | 170 | -6.551 | -6.148 | |||||||||||||||
98.090 | C28aaa20R | -27.056 | non-adduct | 2.661 | 0.343 | 16 | 27.4 | -11.056 | 0.344 | -5.356 | 305.15 | -8.212 | -6.551 | 0.02466 | 220 | 170 | -6.551 | -5.356 | |||||||||||||||
117.010 | phytane | -28.058 | non-adduct | 2.685 | 0.000 | 2 | 16 | 27.4 | -12.058 | -0.658 | -6.358 | 305.15 | -8.212 | -6.527 | -24.058 | -21.658 | -22.858 | 25 | 0.02466 | 220 | 170 | -6.527 | -6.358 | 16.713 | 26.548 | 20.514 | 1076.547 | 831.877 | 16.886 | 27.114 | 20.951 | 1099.495 | 849.610 |
117.010 | C19 | -28.553 | non-adduct | 2.685 | 0.023 | 2 | 16 | 29.4 | -12.553 | 0.847 | -5.853 | 305.15 | -8.212 | -6.527 | -24.553 | -20.153 | -22.353 | 24 | 0.02466 | 220 | 170 | -6.527 | -5.853 | 16.188 | 28.161 | 21.761 | 1141.982 | 882.441 | 16.877 | 30.887 | 23.867 | 1252.512 | 967.850 |
117.010 | C21 | -25.975 | non-adduct | 2.685 | 0.247 | 2 | 16 | 29.4 | -9.975 | 3.425 | -3.275 | 305.15 | -8.212 | -6.527 | -21.975 | -17.575 | -19.775 | 24 | 0.02466 | 220 | 170 | -6.527 | -3.275 | 13.515 | 20.983 | 16.214 | 850.896 | 657.510 | 16.833 | 30.696 | 23.719 | 1244.755 | 961.856 |
113.000 | phytane | -27.803 | non-adduct | 3.760 | 0.304 | 16 | 27.4 | -11.803 | -0.403 | -6.103 | 305.15 | -8.212 | -5.452 | -23.803 | -21.403 | -22.603 | 25 | 0.02466 | 220 | 170 | -5.452 | -6.103 | 17.548 | 29.520 | 22.811 | 1197.094 | 925.027 | 16.882 | 27.099 | 20.940 | 1098.898 | 849.148 | |
113.000 | C19 | -27.458 | non-adduct | 3.760 | 0.305 | 16 | 29.4 | -11.458 | 1.942 | -4.758 | 305.15 | -8.212 | -5.452 | -23.458 | -19.058 | -21.258 | 24 | 0.02466 | 220 | 170 | -5.452 | -4.758 | 16.150 | 28.026 | 21.656 | 1136.495 | 878.201 | 16.858 | 30.805 | 23.804 | 1249.203 | 965.293 | |
113.000 | C21 | -26.081 | non-adduct | 3.760 | 0.302 | 16 | 29.4 | -10.081 | 3.319 | -3.381 | 305.15 | -8.212 | -5.452 | -22.081 | -17.681 | -19.881 | 24 | 0.02466 | 220 | 170 | -5.452 | -3.381 | 14.722 | 23.713 | 18.324 | 961.603 | 743.057 | 16.835 | 30.704 | 23.725 | 1245.074 | 962.102 | |
113.000 | C27aaa20R | -27.568 | non-adduct | 3.760 | 0.313 | 16 | 27.4 | -11.568 | -0.168 | -5.868 | 305.15 | -8.212 | -5.452 | 0.02466 | 220 | 170 | -5.452 | -5.868 | |||||||||||||||
113.000 | C28aaa20R | -27.330 | non-adduct | 3.760 | 0.316 | 16 | 27.4 | -11.330 | 0.070 | -5.630 | 305.15 | -8.212 | -5.452 | 0.02466 | 220 | 170 | -5.452 | -5.630 | |||||||||||||||
110.100 | phytane | -26.819 | non-adduct | 4.082 | 0.162 | 3 | 16 | 27.4 | -10.819 | 0.581 | -5.119 | 305.15 | -8.212 | -5.129 | -22.819 | -20.419 | -21.619 | 25 | 0.02466 | 220 | 170 | -5.129 | -5.119 | 16.854 | 27.006 | 20.868 | 1095.136 | 846.241 | 16.865 | 27.042 | 20.896 | 1096.605 | 847.377 |
110.100 | C19 | -27.373 | non-adduct | 4.082 | 0.393 | 3 | 16 | 29.4 | -11.373 | 2.027 | -4.673 | 305.15 | -8.212 | -5.129 | -23.373 | -18.973 | -21.173 | 24 | 0.02466 | 220 | 170 | -5.129 | -4.673 | 16.391 | 28.912 | 22.341 | 1172.415 | 905.957 | 16.857 | 30.799 | 23.799 | 1248.946 | 965.095 |
110.100 | C21 | -26.449 | non-adduct | 4.082 | 0.250 | 3 | 16 | 29.4 | -10.449 | 2.951 | -3.749 | 305.15 | -8.212 | -5.129 | -22.449 | -18.049 | -20.249 | 24 | 0.02466 | 220 | 170 | -5.129 | -3.749 | 15.432 | 25.678 | 19.842 | 1041.282 | 804.627 | 16.841 | 30.731 | 23.746 | 1246.173 | 962.952 |
102.890 | phytane | -28.722 | non-adduct | 1.897 | 0.288 | 2 | 16 | 27.4 | -12.722 | -1.322 | -7.022 | 305.15 | -8.212 | -7.314 | -24.722 | -22.322 | -23.522 | 25 | 0.02466 | 220 | 170 | -7.314 | -7.022 | 16.598 | 26.183 | 20.233 | 1061.777 | 820.464 | 16.897 | 27.152 | 20.981 | 1101.053 | 850.814 |
102.890 | C19 | -29.099 | non-adduct | 1.897 | 0.354 | 2 | 16 | 29.4 | -13.099 | 0.301 | -6.399 | 305.15 | -8.212 | -7.314 | -25.099 | -20.699 | -22.899 | 24 | 0.02466 | 220 | 170 | -7.314 | -6.399 | 15.950 | 27.329 | 21.118 | 1108.241 | 856.368 | 16.887 | 30.928 | 23.899 | 1254.175 | 969.135 |
102.890 | C21 | -27.889 | non-adduct | 1.897 | 0.178 | 2 | 16 | 29.4 | -11.889 | 1.511 | -5.189 | 305.15 | -8.212 | -7.314 | -23.889 | -19.489 | -21.689 | 24 | 0.02466 | 220 | 170 | -7.314 | -5.189 | 14.693 | 23.638 | 18.266 | 958.554 | 740.701 | 16.866 | 30.837 | 23.829 | 1250.501 | 966.297 |
102.890 | C27aaa20R | -30.097 | non-adduct | 1.897 | 0.301 | 16 | 27.4 | -14.097 | -2.697 | -8.397 | 305.15 | -8.212 | -7.314 | 0.02466 | 220 | 170 | -7.314 | -8.397 | |||||||||||||||
123.000 | phytane | -30.398 | non-adduct | -0.775 | 0.299 | 16 | 27.4 | -14.398 | -2.998 | -8.698 | 305.15 | -8.212 | -9.986 | -26.398 | -23.998 | -25.198 | 25 | 0.02466 | 220 | 170 | -9.986 | -8.698 | 15.605 | 23.416 | 18.094 | 949.547 | 733.741 | 16.927 | 27.250 | 21.057 | 1105.015 | 853.875 | |
123.000 | C19 | -30.974 | non-adduct | -0.775 | 0.297 | 16 | 29.4 | -14.974 | -1.574 | -8.274 | 305.15 | -8.212 | -9.986 | -26.974 | -22.574 | -24.774 | 24 | 0.02466 | 220 | 170 | -9.986 | -8.274 | 15.163 | 24.897 | 19.238 | 1009.593 | 780.140 | 16.919 | 31.070 | 24.008 | 1259.924 | 973.578 | |
123.000 | C21 | -30.870 | non-adduct | -0.775 | 0.207 | 2 | 16 | 29.4 | -14.870 | -1.470 | -8.170 | 305.15 | -8.212 | -9.986 | -26.870 | -22.470 | -24.670 | 24 | 0.02466 | 220 | 170 | -9.986 | -8.170 | 15.055 | 24.594 | 19.004 | 997.325 | 770.660 | 16.917 | 31.062 | 24.002 | 1259.602 | 973.329 |
101.100 | phytane | -29.673 | non-adduct | 2.776 | 0.511 | 2 | 16 | 27.4 | -13.673 | -2.273 | -7.973 | 305.15 | -8.212 | -6.436 | -25.673 | -23.273 | -24.473 | 25 | 0.02466 | 220 | 170 | -6.436 | -7.973 | 18.489 | 33.790 | 26.110 | 1370.224 | 1058.809 | 16.914 | 27.207 | 21.024 | 1103.296 | 852.547 |
101.100 | C19 | -29.340 | non-adduct | 2.776 | 0.460 | 2 | 16 | 29.4 | -13.340 | 0.060 | -6.640 | 305.15 | -8.212 | -6.436 | -25.340 | -20.940 | -23.140 | 24 | 0.02466 | 220 | 170 | -6.436 | -6.640 | 17.100 | 31.884 | 24.638 | 1292.958 | 999.104 | 16.891 | 30.946 | 23.913 | 1254.910 | 969.703 |
101.100 | C21 | -28.391 | non-adduct | 2.776 | 0.116 | 2 | 16 | 29.4 | -12.391 | 1.009 | -5.691 | 305.15 | -8.212 | -6.436 | -24.391 | -19.991 | -22.191 | 24 | 0.02466 | 220 | 170 | -6.436 | -5.691 | 16.112 | 27.891 | 21.552 | 1131.019 | 873.969 | 16.874 | 30.875 | 23.858 | 1252.020 | 967.470 |
101.100 | C27aaa20R | -27.853 | non-adduct | 2.776 | 0.328 | 16 | 27.4 | -11.853 | -0.453 | -6.153 | 305.15 | -8.212 | -6.436 | 0.02466 | 220 | 170 | -6.436 | -6.153 | |||||||||||||||
98.900 | phytane | -30.458 | non-adduct | 2.544 | 0.299 | 16 | 27.4 | -14.458 | -3.058 | -8.758 | 305.15 | -8.212 | -6.668 | -26.458 | -24.058 | -25.258 | 25 | 0.02466 | 220 | 170 | -6.668 | -8.758 | 19.072 | 37.114 | 28.679 | 1505.038 | 1162.984 | 16.928 | 27.253 | 21.059 | 1105.160 | 853.987 | |
98.900 | C19 | -30.212 | non-adduct | 2.544 | 0.300 | 16 | 29.4 | -14.212 | -0.812 | -7.512 | 305.15 | -8.212 | -6.668 | -26.212 | -21.812 | -24.012 | 24 | 0.02466 | 220 | 170 | -6.668 | -7.512 | 17.771 | 35.316 | 27.290 | 1432.124 | 1106.642 | 16.906 | 31.012 | 23.964 | 1257.578 | 971.764 | |
98.900 | C21 | -29.729 | non-adduct | 2.544 | 0.303 | 16 | 29.4 | -13.729 | -0.329 | -7.029 | 305.15 | -8.212 | -6.668 | -25.729 | -21.329 | -23.529 | 24 | 0.02466 | 220 | 170 | -6.668 | -7.029 | 17.268 | 32.679 | 25.252 | 1325.186 | 1024.008 | 16.898 | 30.975 | 23.936 | 1256.099 | 970.622 | |
96.090 | phytane | -29.318 | non-adduct | 2.361 | 0.414 | 2 | 16 | 27.4 | -13.318 | -1.918 | -7.618 | 305.15 | -8.212 | -6.851 | -25.318 | -22.918 | -24.118 | 25 | 0.02466 | 220 | 170 | -6.851 | -7.618 | 17.694 | 30.112 | 23.268 | 1221.074 | 943.557 | 16.908 | 27.187 | 21.008 | 1102.458 | 851.899 |
96.090 | C19 | -29.066 | non-adduct | 2.361 | 0.672 | 2 | 16 | 29.4 | -13.066 | 0.334 | -6.366 | 305.15 | -8.212 | -6.851 | -25.066 | -20.666 | -22.866 | 24 | 0.02466 | 220 | 170 | -6.851 | -6.366 | 16.390 | 28.908 | 22.338 | 1172.243 | 905.824 | 16.886 | 30.925 | 23.897 | 1254.072 | 969.056 |
96.090 | C21 | -28.492 | non-adduct | 2.361 | 0.153 | 2 | 16 | 29.4 | -12.492 | 0.908 | -5.792 | 305.15 | -8.212 | -6.851 | -24.492 | -20.092 | -22.292 | 24 | 0.02466 | 220 | 170 | -6.851 | -5.792 | 15.794 | 26.808 | 20.715 | 1087.116 | 840.044 | 16.876 | 30.882 | 23.864 | 1252.329 | 967.709 |
96.090 | phytane | -29.318 | non-adduct | 2.361 | 0.414 | 2 | 16 | 27.4 | -13.318 | -1.918 | -7.618 | 305.15 | -8.212 | -6.851 | -25.318 | -22.918 | -24.118 | 25 | 0.02466 | 220 | 170 | -6.851 | -7.618 | 17.694 | 30.112 | 23.268 | 1221.074 | 943.557 | 16.908 | 27.187 | 21.008 | 1102.458 | 851.899 |
96.090 | C19 | -29.066 | non-adduct | 2.361 | 0.672 | 2 | 16 | 29.4 | -13.066 | 0.334 | -6.366 | 305.15 | -8.212 | -6.851 | -25.066 | -20.666 | -22.866 | 24 | 0.02466 | 220 | 170 | -6.851 | -6.366 | 16.390 | 28.908 | 22.338 | 1172.243 | 905.824 | 16.886 | 30.925 | 23.897 | 1254.072 | 969.056 |
96.090 | C21 | -28.492 | non-adduct | 2.361 | 0.153 | 2 | 16 | 29.4 | -12.492 | 0.908 | -5.792 | 305.15 | -8.212 | -6.851 | -24.492 | -20.092 | -22.292 | 24 | 0.02466 | 220 | 170 | -6.851 | -5.792 | 15.794 | 26.808 | 20.715 | 1087.116 | 840.044 | 16.876 | 30.882 | 23.864 | 1252.329 | 967.709 |
94.560 | phytane | -28.930 | non-adduct | 2.638 | 0.283 | 2 | 16 | 27.4 | -12.930 | -1.530 | -7.230 | 305.15 | -8.212 | -6.573 | -24.930 | -22.530 | -23.730 | 25 | 0.02466 | 220 | 170 | -6.573 | -7.230 | 17.573 | 29.622 | 22.890 | 1201.231 | 928.224 | 16.901 | 27.164 | 20.990 | 1101.542 | 851.192 |
94.560 | C19 | -29.457 | non-adduct | 2.638 | 0.139 | 2 | 16 | 29.4 | -13.457 | -0.057 | -6.757 | 305.15 | -8.212 | -6.573 | -25.457 | -21.057 | -23.257 | 24 | 0.02466 | 220 | 170 | -6.573 | -6.757 | 17.081 | 31.797 | 24.570 | 1289.402 | 996.356 | 16.893 | 30.955 | 23.920 | 1255.267 | 969.979 |
94.560 | C21 | -28.868 | non-adduct | 2.638 | 0.177 | 2 | 16 | 29.4 | -12.868 | 0.532 | -6.168 | 305.15 | -8.212 | -6.573 | -24.868 | -20.468 | -22.668 | 24 | 0.02466 | 220 | 170 | -6.573 | -6.168 | 16.468 | 29.209 | 22.570 | 1184.463 | 915.267 | 16.883 | 30.911 | 23.885 | 1253.471 | 968.591 |
94.560 | C27aaa20R | -27.899 | non-adduct | 2.638 | 0.327 | 16 | 27.4 | -11.899 | -0.499 | -6.199 | 305.15 | -8.212 | -6.573 | 0.02466 | 220 | 170 | -6.573 | -6.199 | |||||||||||||||
104.090 | phytane | -29.059 | non-adduct | 2.892 | 0.309 | 16 | 27.4 | -13.059 | -1.659 | -7.359 | 305.15 | -8.212 | -6.320 | -25.059 | -22.659 | -23.859 | 25 | 0.02466 | 220 | 170 | -6.320 | -7.359 | 17.968 | 31.285 | 24.175 | 1268.662 | 980.330 | 16.903 | 27.172 | 20.996 | 1101.847 | 851.427 | |
104.090 | C19 | -29.198 | non-adduct | 2.892 | 0.307 | 16 | 29.4 | -13.198 | 0.202 | -6.498 | 305.15 | -8.212 | -6.320 | -25.198 | -20.798 | -22.998 | 24 | 0.02466 | 220 | 170 | -6.320 | -6.498 | 17.071 | 31.750 | 24.534 | 1287.492 | 994.880 | 16.888 | 30.935 | 23.905 | 1254.475 | 969.367 | |
104.090 | C21 | -28.437 | non-adduct | 2.892 | 0.316 | 16 | 29.4 | -12.437 | 0.963 | -5.737 | 305.15 | -8.212 | -6.320 | -24.437 | -20.037 | -22.237 | 24 | 0.02466 | 220 | 170 | -6.320 | -5.737 | 16.280 | 28.497 | 22.020 | 1155.598 | 892.962 | 16.875 | 30.878 | 23.861 | 1252.163 | 967.580 | |
114.000 | phytane | -27.840 | non-adduct | 3.131 | 0.326 | 16 | 27.4 | -11.840 | -0.440 | -6.140 | 305.15 | -8.212 | -6.080 | -23.840 | -21.440 | -22.640 | 25 | 0.02466 | 220 | 170 | -6.080 | -6.140 | 16.943 | 27.305 | 21.100 | 1107.275 | 855.621 | 16.882 | 27.101 | 20.942 | 1098.985 | 849.215 | |
114.000 | C19 | -27.844 | non-adduct | 3.131 | 0.326 | 16 | 29.4 | -11.844 | 1.556 | -5.144 | 305.15 | -8.212 | -6.080 | -23.844 | -19.444 | -21.644 | 24 | 0.02466 | 220 | 170 | -6.080 | -5.144 | 15.909 | 27.189 | 21.010 | 1102.559 | 851.978 | 16.865 | 30.834 | 23.826 | 1250.367 | 966.193 | |
114.000 | C21 | -25.457 | non-adduct | 3.131 | 0.377 | 16 | 29.4 | -9.457 | 3.943 | -2.757 | 305.15 | -8.212 | -6.080 | -21.457 | -17.057 | -19.257 | 24 | 0.02466 | 220 | 170 | -6.080 | -2.757 | 13.435 | 20.824 | 16.091 | 844.446 | 652.527 | 16.824 | 30.658 | 23.690 | 1243.213 | 960.665 | |
122.900 | C19 | -29.092 | adduct | -0.406 | 0.169 | 3 | 16 | 29.4 | -13.092 | 0.308 | -6.392 | 305.15 | -8.212 | -9.618 | -25.092 | -20.692 | -22.892 | 24 | 0.02466 | 220 | 170 | -9.618 | -6.392 | 13.585 | 21.123 | 16.322 | 856.557 | 661.885 | 16.887 | 30.927 | 23.898 | 1254.151 | 969.117 |
122.900 | C21 | -30.652 | adduct | -0.406 | 0.508 | 3 | 16 | 29.4 | -14.652 | -1.252 | -7.952 | 305.15 | -8.212 | -9.618 | -26.652 | -22.252 | -24.452 | 24 | 0.02466 | 220 | 170 | -9.618 | -7.952 | 15.206 | 25.017 | 19.331 | 1014.472 | 783.910 | 16.914 | 31.045 | 23.990 | 1258.932 | 972.811 |
121.105 | C19 | -30.824 | adduct | 1.285 | 0.678 | 16 | 29.4 | -14.824 | -1.424 | -8.124 | 305.15 | -8.212 | -7.926 | -26.824 | -22.424 | -24.624 | 24 | 0.02466 | 220 | 170 | -7.926 | -8.124 | 17.119 | 31.972 | 24.705 | 1296.493 | 1001.836 | 16.917 | 31.058 | 24.000 | 1259.460 | 973.219 | |
121.105 | C21 | -28.947 | adduct | 1.285 | 0.680 | 16 | 29.4 | -12.947 | 0.453 | -6.247 | 305.15 | -8.212 | -7.926 | -24.947 | -20.547 | -22.747 | 24 | 0.02466 | 220 | 170 | -7.926 | -6.247 | 15.166 | 24.904 | 19.244 | 1009.914 | 780.388 | 16.884 | 30.917 | 23.890 | 1253.712 | 968.778 | |
122.900 | C17 | -27.665 | adduct | -0.406 | 1.873 | 2 | 16 | 29.4 | -11.665 | 1.735 | -4.965 | 305.15 | -8.212 | -9.618 | -23.665 | -19.265 | -21.465 | 24 | 0.02466 | 220 | 170 | -9.618 | -4.965 | 12.107 | 18.499 | 14.294 | 750.150 | 579.661 | 16.862 | 30.821 | 23.816 | 1249.827 | 965.775 |
122.900 | C19 | -29.092 | adduct | -0.406 | 0.169 | 3 | 16 | 29.4 | -13.092 | 0.308 | -6.392 | 305.15 | -8.212 | -9.618 | -25.092 | -20.692 | -22.892 | 24 | 0.02466 | 220 | 170 | -9.618 | -6.392 | 13.585 | 21.123 | 16.322 | 856.557 | 661.885 | 16.887 | 30.927 | 23.898 | 1254.151 | 969.117 |
122.900 | C21 | -30.652 | adduct | -0.406 | 0.508 | 3 | 16 | 29.4 | -14.652 | -1.252 | -7.952 | 305.15 | -8.212 | -9.618 | -26.652 | -22.252 | -24.452 | 24 | 0.02466 | 220 | 170 | -9.618 | -7.952 | 15.206 | 25.017 | 19.331 | 1014.472 | 783.910 | 16.914 | 31.045 | 23.990 | 1258.932 | 972.811 |
122.000 | C19 | -31.061 | adduct | 1.624 | 0.469 | 3 | 16 | 29.4 | -15.061 | -1.661 | -8.361 | 305.15 | -8.212 | -7.587 | -27.061 | -22.661 | -24.861 | 24 | 0.02466 | 220 | 170 | -7.587 | -8.361 | 17.714 | 34.999 | 27.045 | 1419.268 | 1096.707 | 16.921 | 31.076 | 24.014 | 1260.193 | 973.786 |
122.000 | C21 | -30.324 | adduct | 1.624 | 0.765 | 3 | 16 | 29.4 | -14.324 | -0.924 | -7.624 | 305.15 | -8.212 | -7.587 | -26.324 | -21.924 | -24.124 | 24 | 0.02466 | 220 | 170 | -7.587 | -7.624 | 16.946 | 31.186 | 24.098 | 1264.643 | 977.224 | 16.908 | 31.020 | 23.970 | 1257.923 | 972.031 |
120.950 | C19 | -29.555 | adduct | 1.472 | 0.679 | 16 | 29.4 | -13.555 | -0.155 | -6.855 | 305.15 | -8.212 | -7.740 | -25.555 | -21.155 | -23.355 | 24 | 0.02466 | 220 | 170 | -7.740 | -6.855 | 15.989 | 27.461 | 21.220 | 1113.595 | 860.505 | 16.895 | 30.962 | 23.925 | 1255.567 | 970.211 | |
120.950 | C21 | -29.769 | adduct | 1.472 | 0.681 | 16 | 29.4 | -13.769 | -0.369 | -7.069 | 305.15 | -8.212 | -7.740 | -25.769 | -21.369 | -23.569 | 24 | 0.02466 | 220 | 170 | -7.740 | -7.069 | 16.211 | 28.246 | 21.826 | 1145.408 | 885.088 | 16.898 | 30.978 | 23.938 | 1256.221 | 970.716 | |
121.890 | C21 | -29.752 | adduct | 1.859 | 0.678 | 16 | 29.4 | -13.752 | -0.352 | -7.052 | 305.15 | -8.212 | -7.353 | -25.752 | -21.352 | -23.552 | 24 | 0.02466 | 220 | 170 | -7.353 | -7.052 | 16.590 | 29.688 | 22.941 | 1203.900 | 930.286 | 16.898 | 30.977 | 23.937 | 1256.167 | 970.675 | |
119.100 | C17 | -28.483 | adduct | 1.844 | 0.225 | 2 | 16 | 29.4 | -12.483 | 0.917 | -5.783 | 305.15 | -8.212 | -7.368 | -24.483 | -20.083 | -22.283 | 24 | 0.02466 | 220 | 170 | -7.368 | -5.783 | 15.255 | 25.156 | 19.439 | 1020.120 | 788.275 | 16.876 | 30.882 | 23.863 | 1252.300 | 967.687 |
119.100 | C19 | -28.491 | adduct | 1.844 | 0.541 | 2 | 16 | 29.4 | -12.491 | 0.909 | -5.791 | 305.15 | -8.212 | -7.368 | -24.491 | -20.091 | -22.291 | 24 | 0.02466 | 220 | 170 | -7.368 | -5.791 | 15.263 | 25.180 | 19.457 | 1021.069 | 789.008 | 16.876 | 30.882 | 23.864 | 1252.324 | 967.705 |
119.100 | C21 | -29.362 | adduct | 1.844 | 1.643 | 2 | 16 | 29.4 | -13.362 | 0.038 | -6.662 | 305.15 | -8.212 | -7.368 | -25.362 | -20.962 | -23.162 | 24 | 0.02466 | 220 | 170 | -7.368 | -6.662 | 16.169 | 28.092 | 21.708 | 1139.177 | 880.273 | 16.891 | 30.948 | 23.914 | 1254.977 | 969.755 |
120.300 | C21 | -28.382 | adduct | 2.395 | 1.644 | 2 | 16 | 29.4 | -12.382 | 1.018 | -5.682 | 305.15 | -8.212 | -6.817 | -24.382 | -19.982 | -22.182 | 24 | 0.02466 | 220 | 170 | -6.817 | -5.682 | 15.713 | 26.549 | 20.515 | 1076.595 | 831.914 | 16.874 | 30.874 | 23.857 | 1251.993 | 967.449 |
120.600 | C21 | -29.539 | adduct | 1.467 | 0.326 | 4 | 16 | 29.4 | -13.539 | -0.139 | -6.839 | 305.15 | -8.212 | -7.744 | -25.539 | -21.139 | -23.339 | 24 | 0.02466 | 220 | 170 | -7.744 | -6.839 | 15.967 | 27.387 | 21.163 | 1110.598 | 858.190 | 16.894 | 30.961 | 23.924 | 1255.516 | 970.172 |
121.195 | C21 | -30.261 | adduct | 1.381 | 0.679 | 16 | 29.4 | -14.261 | -0.861 | -7.561 | 305.15 | -8.212 | -7.830 | -26.261 | -21.861 | -24.061 | 24 | 0.02466 | 220 | 170 | -7.830 | -7.561 | 16.630 | 29.852 | 23.067 | 1210.525 | 935.406 | 16.907 | 31.016 | 23.967 | 1257.727 | 971.880 | |
121.400 | C21 | -31.258 | adduct | 1.505 | 1.568 | 2 | 16 | 29.4 | -15.258 | -1.858 | -8.558 | 305.15 | -8.212 | -7.707 | -27.258 | -22.858 | -25.058 | 24 | 0.02466 | 220 | 170 | -7.707 | -8.558 | 17.797 | 35.468 | 27.407 | 1438.284 | 1111.401 | 16.924 | 31.091 | 24.025 | 1260.803 | 974.257 |
120.900 | C21 | -29.920 | adduct | 1.448 | 0.575 | 2 | 16 | 29.4 | -13.920 | -0.520 | -7.220 | 305.15 | -8.212 | -7.763 | -25.920 | -21.520 | -23.720 | 24 | 0.02466 | 220 | 170 | -7.763 | -7.220 | 16.344 | 28.737 | 22.206 | 1165.323 | 900.477 | 16.901 | 30.990 | 23.947 | 1256.683 | 971.073 |