ACCESSION: MSBNK-ISAS_Dortmund-IA000441
RECORD_TITLE: 14,15-DHET-[d11]; LC-ESI-QTOF; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-0a4i-4950000000-99ac0e213de4b8e4efc8
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0136004244319 59.014 59.0135 1.7017196387929523
  109.14432969825471 109.144 109.1444 -0.6441168334185952
  140.16151720532955 140.161 140.1613 1.5496811854196113
  207.1389370272941 207.139 207.1392 -1.2695458216249553
  268.29791375752285 268.297 268.2967 4.523937576802564
  330.29595443106183 330.297 330.297 -3.1655417342441163
  348.3063380386833 precursor 348.307477438909 -3.271248249112391
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0136004244319 2529.6439666666665 741
  109.14432969825471 2952.25288 873
  140.16151720532955 2607.6028 736
  207.1389370272941 3479.267416666666 999
  268.29791375752285 93.01786 24
  330.29595443106183 113.3064 28
  348.3063380386833 132.81636 39
//