ACCESSION: MSBNK-ISAS_Dortmund-IA000076
RECORD_TITLE: 5-HETE-[d8]; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-014i-0739000000-7d8091102c30d51a8d3a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351783389137 59.014 59.0135 0.3022001977265546
  116.04645138695126 116.047 116.0465 -0.41891008112933825
  210.22461155482702 210.225 210.2246 0.05496420019098537
  265.2776474725632 265.278 265.2777 -0.19800924366269984
  309.26743861607144 309.268 309.2675 -0.19848166572792947
  327.2779075985863 precursor 327.278082506909 -0.5344333521092903
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01351783389137 4221032.119047619 101
  116.04645138695126 41703804.952380955 999
  210.22461155482702 6536471.666666667 156
  265.2776474725632 14693485.095238095 351
  309.26743861607144 21606553.904761903 517
  327.2779075985863 27563041.523809522 660
//