ACCESSION: MSBNK-ISAS_Dortmund-IA000155
RECORD_TITLE: 14,15-DHET-[d11]; 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_0000155.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 348.3075
MS$FOCUSED_ION: PRECURSOR_M/Z 348.3075
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0392000000-691b3817b9f41aa4d14e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01353302001953 59.014 59.0135 0.5595333191682991
  109.14445152282715 109.144 109.1444 0.4720611148525509
  140.16132202148438 140.161 140.1613 0.15711529761551007
  163.14947662353515 163.150 163.1495 -0.14328247915461625
  207.13922195434571 207.139 207.1392 0.10598836779761127
  268.2967163085938 268.297 268.2967 0.060785666625474064
  330.2970794677734 330.297 330.297 0.24059489917266622
  348.3075408935547 precursor 348.307477438909 0.18217996965227434
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01353302001953 1696430.33 38
  109.14445152282715 2690752.9400000004 61
  140.16132202148438 12610447.4 288
  163.14947662353515 2910244.79 66
  207.13922195434571 43679130.8 999
  268.2967163085938 1830832.0000000005 41
  330.2970794677734 3277372.1450000005 75
  348.3075408935547 11884386.4 272
//