MassBank Record: IA000158



 8,9-DHET-[d11]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000158
RECORD_TITLE: 8,9-DHET-[d11]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
DATE: 2018.11.21
AUTHORS: , Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0000159.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8,9-DHET-[d11] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H34O4 CH$EXACT_MASS: 338.24571 CH$SMILES: CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- CH$LINK: CHEBI CHEBI:63970 CH$LINK: LIPIDMAPS LMFA03050006 CH$LINK: INCHIKEY DCJBINATHQHPKO-TYAUOURKSA-N CH$LINK: PUBCHEM CID:5283144
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523] AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 348.3075 MS$FOCUSED_ION: PRECURSOR_M/Z 348.3075 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-00ba-1905000000-57d7558b416a5f966e09 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 73.02938499450684 73.029 73.0294 -0.2054719490984766 111.08169517517089 111.082 111.0817 -0.0434349591287127 123.08171691894532 123.082 123.0817 0.1374610954724754 127.07661437988281 127.077 127.0766 0.11315917181752391 141.0922821044922 141.092 141.0923 -0.1268354673288164 185.08205871582032 185.082 185.082 0.3172421970740885 220.2239501953125 220.224 220.2239 0.22792854233250273 268.29674377441404 268.297 268.2967 0.16315673683431378 330.2970474243164 330.297 330.2971 -0.1591769458288123 348.30749969482423 precursor 348.307477438909 0.06389732245881577 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 73.02938499450684 6702476.95 295 111.08169517517089 4820178.5 212 123.08171691894532 6026109.2 265 127.07661437988281 2.26671733E7 999 141.0922821044922 6936670.125 305 185.08205871582032 1.058877925E7 466 220.2239501953125 2086907.6199999996 91 268.29674377441404 2081173.3099999998 91 330.2970474243164 7258733.0 319 348.30749969482423 2.23192738E7 983 //

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