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MassBank Record: MSBNK-ISAS_Dortmund-IA000088

15-HETE-[d8]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ISAS_Dortmund-IA000088
RECORD_TITLE: 15-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_0001329.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15-HETE-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O3
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
CH$LINK: CHEBI CHEBI:64017
CH$LINK: LIPIDMAPS LMFA03060087
CH$LINK: INCHIKEY JSFATNQSLKRBCI-USWFWKISSA-N
CH$LINK: PUBCHEM CID:9966861

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$FOCUSED_ION: BASE_PEAK 327.2781
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2781
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0149000000-df631b631c0a76cff21e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349004109701 59.013 59.0134 1.5257737566047103
  114.10348510742188 114.103 114.1034 0.7458798062240293
  182.19306055704752 182.193 182.193 0.33237856291949114
  210.2245216369629 210.224 210.2243 1.0542880289820218
  226.18287658691406 226.183 226.1829 -0.10351395232311722
  265.2774963378906 265.278 265.2775 -0.013804824570455074
  283.2880503336589 283.288 283.288 0.17767663594381947
  309.2671941121419 309.267 309.2673 -0.3423829743731756
  327.2776412963867 precursor 327.278082506909 -1.348121202975845
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01349004109701 39922.20516666667 7
  114.10348510742188 51425.265583333334 10
  182.19306055704752 827444.6791666667 165
  210.2245216369629 60890.83533333334 12
  226.18287658691406 2251062.766666666 449
  265.2774963378906 539491.9008333334 107
  283.2880503336589 126083.38333333335 25
  309.2671941121419 1438566.4333333333 287
  327.2776412963867 5000096.291666667 999
//

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