ACCESSION: MSBNK-ISAS_Dortmund-IA000031
RECORD_TITLE: 13-HODE-[d4]; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0002-0090000000-983d0d36caeacd64d06c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01355743408203 59.013 59.0133 4.362306158616317
  114.10341962178548 114.103 114.1033 1.048363942825339
  198.1578025817871 198.158 198.1576 1.0223266082511708
  280.2358795166016 280.236 280.2357 0.6405914790800804
  281.24209747314455 281.242 281.242 0.3465810387943669
  299.25228424072264 precursor 299.252975530909 -2.3100528411293073
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01355743408203 8228.542 0
  114.10341962178548 10225.527649999998 0
  198.1578025817871 2600648.97 41
  280.2358795166016 1237888.4400000002 19
  281.24209747314455 1961777.625 31
  299.25228424072264 62386829.4 999
//