MassBank Record: IA000504

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12-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]1-

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

ACCESSION: IA000504
RECORD_TITLE: 12-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-0159-0892000000-3316343755da717e40b6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  140.14992910031938 140.149 140.1493 4.488786739372622
  184.1391109284812 184.139 184.139 0.6024170935896263
  265.27755207258014 265.277 265.2774 0.5732587100733395
  309.2677257257783 309.267 309.2674 1.0532173073594204
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  140.14992910031938 276.29254 423
  184.1391109284812 337.63845 522
  265.27755207258014 652.40393 998
  309.2677257257783 175.514465 289
//