ACCESSION: MSBNK-ISAS_Dortmund-IA000494
RECORD_TITLE: 11,12-DHET-[d11]; 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_1min0230.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11,12-DHET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₄
CH$EXACT_MASS: 338.24571
CH$SMILES: CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:63969
CH$LINK: LIPIDMAPS LMFA03050008
CH$LINK: INCHIKEY LRPPQRCHCPFBPE-KROJNAHFSA-N
CH$LINK: PUBCHEM CID:5283146

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$FOCUSED_ION: BASE_PEAK 348.307495117188
MS$FOCUSED_ION: PRECURSOR_M/Z 348.307495117188
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1902000000-c58a0b4cd395b5374ec7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  58.005725335365746 58.006 58.0057 0.4367737265616176
  167.10762998660798 167.108 167.1079 -1.6158026761007864
  180.19250724502396 180.193 180.1926 -0.5147546352086622
  197.118713450818 197.119 197.1185 1.0828553281722524
  330.2964881300463 330.297 330.2971 -1.8524835782730644
  348.3069458134931 precursor 348.307477438909 -1.5263106603731327
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.005725335365746 3093.984 198
  167.10762998660798 15241.578 999
  180.19250724502396 2583.893216666667 162
  197.118713450818 1285.5429800000002 84
  330.2964881300463 672.7795 42
  348.3069458134931 3944.323416666666 252
//