ACCESSION: MSBNK-ISAS_Dortmund-IA000065
RECORD_TITLE: 12-HETE-[d8]; LC-ESI-QFT; MS2; CE: 30.0; 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_0001295.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$LINK: PUBCHEM CID:1413
CH$LINK: COMPTOX DTXSID30869349

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-0560-1936000000-ad94c4da6cf6ac4cb7a3
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013488345675995 59.013 59.0133 3.19158013527944
  140.14935472276477 140.149 140.1493 0.39046049281784484
  169.15055762396918 169.150 169.1504 0.931856910734391
  184.13904571533203 184.139 184.139 0.24826534314428533
  214.14820522732205 214.148 214.1481 0.4913763981522918
  237.24622684054904 237.246 237.2462 0.11313373642064223
  265.2774878607856 265.277 265.2774 0.3312034330485251
  283.28802998860675 283.288 283.2879 0.4588568971412502
  309.26724582248266 309.267 309.2674 -0.4985249572709475
  327.27774895562067 precursor 327.278082506909 -1.0191678153358419
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013488345675995 532215.1638888889 167
  140.14935472276477 601180.8755555556 188
  169.15055762396918 239180.27944444446 75
  184.13904571533203 3181481.661111111 999
  214.14820522732205 321950.58055555547 100
  237.24622684054904 74823.09805555556 23
  265.2774878607856 1091336.4866666668 342
  283.28802998860675 186974.09944444447 58
  309.26724582248266 1243316.7144444443 390
  327.27774895562067 1721905.111111111 540
//