ACCESSION: MSBNK-ISAS_Dortmund-IA000505
RECORD_TITLE: 13-HODE-[d4]; 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_1min0095.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 13-HODE-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: C(CCCCCCC/C=C\C=C\C(CCCCC)O)(=O)O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
CH$LINK: CHEBI CHEBI:72639
CH$LINK: LIPIDMAPS LMFA02000154
CH$LINK: INCHIKEY HNICUWMFWZBIFP-BSZOFBHHSA-N
CH$LINK: PUBCHEM CID:5282947

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$FOCUSED_ION: BASE_PEAK 299.252990722656
MS$FOCUSED_ION: PRECURSOR_M/Z 299.252990722656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090000000-16943c006cb2ab61462c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  198.15756371168632 198.158 198.1576 -0.1831285488159478
  280.23585784222325 280.236 280.2357 0.5632480916392295
  281.24215084166684 281.242 281.242 0.5363411824087383
  299.2527551383012 precursor 299.252975530909 -0.7364759111799485
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  198.15756371168632 8995.083571428573 53
  280.23585784222325 3446.9966 21
  281.24215084166684 6230.384866666667 37
  299.2527551383012 166563.48428571428 999
//