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MassBank Record: MSBNK-ISAS_Dortmund-IA000383

15-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-

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

ACCESSION: MSBNK-ISAS_Dortmund-IA000383
RECORD_TITLE: 15-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_1min0108.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$SPLASH: splash10-0a6r-5597000000-421af5ed4c6ec640ed42
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01359296064852 59.013 59.0134 3.2697768392645146
  114.10350695509874 114.103 114.1034 0.9373524254650659
  182.19319980299687 182.193 182.193 1.0966557269510833
  210.22464549938246 210.224 210.2243 1.6434797616729695
  226.18284116698624 226.183 226.1829 -0.260112562654015
  265.2773799866745 265.278 265.2775 -0.4524067269169554
  283.2881429956032 283.288 283.288 0.5047711274763461
  309.2679599966372 309.267 309.2673 2.1340653771832185
  327.2772561533891 precursor 327.278082506909 -2.5249277727260284
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01359296064852 2022.1526999999999 999
  114.10350695509874 642.77783 298
  182.19319980299687 1363.120332 632
  210.22464549938246 175.77777 81
  226.18284116698624 1555.0277 740
  265.2773799866745 1285.5563285714286 617
  283.2881429956032 275.42635666666666 137
  309.2679599966372 1527.1761999999999 740
  327.2772561533891 1047.770535 474
//

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