ACCESSION: MSBNK-ISAS_Dortmund-IA000158
RECORD_TITLE: 8,9-DHET-[d11]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]-
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]-

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 22667173.3 999
  141.0922821044922 6936670.125 305
  185.08205871582032 10588779.25 466
  220.2239501953125 2086907.6199999996 91
  268.29674377441404 2081173.3099999998 91
  330.2970474243164 7258733.0 319
  348.30749969482423 22319273.8 983
//