ACCESSION: MSBNK-ISAS_Dortmund-IA000077
RECORD_TITLE: 5-HETE-[d8]; 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_0000145.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-HETE-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI CHEBI:60943
CH$LINK: LIPIDMAPS LMFA03060084
CH$LINK: INCHIKEY KGIJOOYOSFUGPC-XTDASVJISA-N
CH$LINK: PUBCHEM CID:9862886

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$FOCUSED_ION: BASE_PEAK 327.2778
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2778
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-3932000000-b606a42babeed00569d7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013515853881835 59.014 59.0135 0.2686483912227865
  116.04645729064941 116.047 116.0465 -0.36803652484645555
  210.22462005615233 210.225 210.2246 0.0954034510437468
  265.27770538330077 265.278 265.2777 0.02029307702691102
  309.2675323486328 309.268 309.2675 0.10459758244372966
  327.2780029296875 precursor 327.278082506909 -0.24314864260399166
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.013515853881835 13242611.95 396
  116.04645729064941 33359987.3 999
  210.22462005615233 5551702.425 166
  265.27770538330077 6663200.175 199
  309.2675323486328 5244961.325 157
  327.2780029296875 4491618.95 134
//