ACCESSION: MSBNK-ISAS_Dortmund-IA000440
RECORD_TITLE: 14,15-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_1min0224.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0a4i-0393000000-dfd8e328cdcdeda0809b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346235375945 59.014 59.0135 -0.6379259077483969
  109.14442795783091 109.144 109.1444 0.2561545155686517
  140.16118423708417 140.161 140.1613 -0.8259263851000463
  163.14996536018378 163.150 163.1495 2.8523543362475943
  207.13908591311906 207.139 207.1392 -0.5507739767031449
  268.29668686136375 268.297 268.2967 -0.04897054733919548
  330.29679948099835 330.297 330.297 -0.6070869602183032
  348.30703396349435 precursor 348.307477438909 -1.2732296704302752
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01346235375945 1772.2579750000002 96
  109.14442795783091 1829.9080000000001 101
  140.16118423708417 4891.76528 279
  163.14996536018378 634.34083 37
  207.13908591311906 17784.07114285714 999
  268.29668686136375 622.9407799999999 35
  330.29679948099835 1341.3780466666667 73
  348.30703396349435 4978.2631 278
//