MassBank Record: IA000502

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12-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]1-

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

ACCESSION: IA000502
RECORD_TITLE: 12-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]1-
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_1min0088.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HETE-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O3
CH$EXACT_MASS: 320.23514
CH$SMILES: [H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)
CH$LINK: CHEBI CHEBI:19138
CH$LINK: INCHIKEY ZNHVWPKMFKADKW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1413

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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]1-

PK$SPLASH: splash10-004i-0209000000-0e5a4e554429ca280b5e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013061020705194 59.013 59.0133 -4.049583649898253
  140.14902253311985 140.149 140.1493 -1.9797949769531609
  169.15070730456637 169.150 169.1504 1.8167534121269104
  184.13876116562173 184.139 184.139 -1.29703310153646
  214.14807409564185 214.148 214.1481 -0.12096468820658911
  265.27704943282566 265.277 265.2774 -1.3215116490235927
  283.28743955883994 283.288 283.2879 -1.6253470763980962
  309.2671732170626 309.267 309.2674 -0.7332907942285282
  327.27784306871683 precursor 327.278082506909 -0.7316047268032196
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013061020705194 545.86664 9
  140.14902253311985 1783.8029600000002 29
  169.15070730456637 1247.5362875 20
  184.13876116562173 15788.290714285715 264
  214.14807409564185 4060.34915 67
  265.27704943282566 3045.9416 50
  283.28743955883994 139.43188 2
  309.2671732170626 7015.056328571429 117
  327.27784306871683 59626.657714285706 999
//