ACCESSION: MSBNK-ISAS_Dortmund-IA000506
RECORD_TITLE: 13-HODE-[d4]; 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_1min0095.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0002-0390000000-e1c48ddec0cfbb241f3a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  114.10340530794223 114.103 114.1033 0.9229175861383756
  198.15769857104746 198.158 198.1576 0.49743763269872915
  280.23553132739545 280.236 280.2357 -0.6018954921129102
  281.24207939063143 281.242 281.242 0.28228582987450285
  299.2530185917074 precursor 299.252975530909 0.1438943034068015
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  114.10340530794223 1003.14253 28
  198.15769857104746 20297.670116666668 567
  280.23553132739545 5912.284595 163
  281.24207939063143 14018.237666666668 385
  299.2530185917074 35933.09693333333 999
//