ACCESSION: MSBNK-ISAS_Dortmund-IA000389
RECORD_TITLE: 5-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [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 STD_neg_MSMS_1min0215.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 327.278106689453
MS$FOCUSED_ION: PRECURSOR_M/Z 327.278106689453
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0922000000-a46b3010903b51dec490
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  116.04611068757913 116.047 116.0465 -3.3547967483498384
  210.2240764828122 210.225 210.2246 -2.490275580481858
  265.2778554218613 265.278 265.2777 0.5858836281777413
  309.2674014560714 309.268 309.2675 -0.3186365478474526
  327.2768886679623 precursor 327.278082506909 -3.6477815366936217
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  116.04611068757913 9205.02925 999
  210.2240764828122 1317.9365866666667 155
  265.2778554218613 1318.106425 152
  309.2674014560714 1181.83972 133
  327.2768886679623 951.16003 115
//