ACCESSION: MSBNK-ISAS_Dortmund-IA000493
RECORD_TITLE: 11,12-DHET-[d11]; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-0002-0109000000-51e66806c244c3becb20
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  58.00557978661285 58.006 58.0057 -2.0724409350932347
  167.10764106129957 167.108 167.1079 -1.549529976840688
  180.19298224317694 180.193 180.1926 2.1213034106979034
  197.11851688099478 197.119 197.1185 0.08563881504690703
  330.29674817344886 330.297 330.2971 -1.0651820775082865
  348.30804400469805 precursor 348.307477438909 1.626625397798532
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.00557978661285 97.367424 2
  167.10764106129957 4766.5400500000005 132
  180.19298224317694 754.8873 22
  197.11851688099478 644.1073633333334 21
  330.29674817344886 996.963754 29
  348.30804400469805 36873.35085714285 999
//