MassBank Record: IA000503

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12-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]1-

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

ACCESSION: IA000503
RECORD_TITLE: 12-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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]1-

PK$SPLASH: splash10-00lr-0946000000-faf2632157230410a559
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  140.14927794080484 140.149 140.1493 -0.15739782640055577
  169.15052035652343 169.150 169.1504 0.7115355532065755
  184.13886573306507 184.139 184.139 -0.7291607696355953
  214.14785326389074 214.148 214.1481 -1.1521751034041015
  237.24612011403823 237.246 237.2462 -0.33672177583687596
  265.2772639331991 265.277 265.2774 -0.512922702414489
  283.28650343772455 283.288 283.2879 -4.929833838407073
  309.26702440849897 309.267 309.2674 -1.214455519888391
  327.2778195718543 precursor 327.278082506909 -0.8033995210178974
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  140.14927794080484 1100.306446 190
  169.15052035652343 953.6790325000002 168
  184.13886573306507 5659.662014285714 999
  214.14785326389074 1091.0326675 206
  237.24612011403823 481.49416 71
  265.2772639331991 2180.3444285714286 408
  283.28650343772455 420.13834 49
  309.26702440849897 2440.69964 419
  327.2778195718543 2796.8552 495
//