ACCESSION: MSBNK-ISAS_Dortmund-IA000439
RECORD_TITLE: 14,15-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_1min0224.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14,15-DHET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₄
CH$EXACT_MASS: 338.24571
CH$SMILES: CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-
CH$LINK: CHEBI CHEBI:63966
CH$LINK: LIPIDMAPS LMFA03050010
CH$LINK: INCHIKEY SYAWGTIVOGUZMM-ILYOTBPNSA-N
CH$LINK: PUBCHEM CID:5283147

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$SPLASH: splash10-0002-0019000000-7be30fe5770f3e57effb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  140.1609529200729 140.161 140.1613 -2.476289297473102
  163.149101779027 163.150 163.1495 -2.4408347741347605
  207.13923173286278 207.139 207.1392 0.1531958352472487
  268.2965181548124 268.297 268.2967 -0.6777764601212
  330.29687860758474 330.297 330.297 -0.3675250313872692
  348.30804995312855 precursor 348.307477438909 1.6437034994990543
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  140.1609529200729 1276.1960533333333 29
  163.149101779027 325.75 7
  207.13923173286278 6399.2612 148
  268.2965181548124 339.49463 7
  330.29687860758474 1343.35192 31
  348.30804995312855 43168.68357142857 999
//