ACCESSION: MSBNK-ISAS_Dortmund-IA000033
RECORD_TITLE: 13-HODE-[d4]; LC-ESI-QFT; MS2; CE: 40.0; 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_0001277.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 299.253
MS$FOCUSED_ION: PRECURSOR_M/Z 299.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0390000000-f70bfac382451900a321
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013468170166014 59.013 59.0133 2.8496994069921064
  114.10343551635742 114.103 114.1033 1.1876637872654574
  198.15774536132812 198.158 198.1576 0.733564234340834
  280.2358673095703 280.236 280.2357 0.5970316069795593
  281.2419769287109 281.242 281.242 -0.08203358346599954
  299.25247344970705 precursor 299.252975530909 -1.6777818201333705
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.013468170166014 682729.505 56
  114.10343551635742 531275.72 44
  198.15774536132812 9010409.34 748
  280.2358673095703 2651672.945 220
  281.2419769287109 7317606.675 607
  299.25247344970705 12035483.25 999
//