ACCESSION: MSBNK-ISAS_Dortmund-IA000507
RECORD_TITLE: 13-HODE-[d4]; 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_1min0095.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-000t-0790000000-5082dfa533e5a8a94c10
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  114.10354368505017 114.103 114.1033 2.135652958023601
  198.15761141904485 198.158 198.1576 0.057626075673103884
  280.2368656509348 280.236 280.2357 4.159537613614289
  281.24228140464527 281.242 281.242 1.000578310671769
  299.2523099421305 precursor 299.252975530909 -2.2241676201778224
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  114.10354368505017 1644.2882 350
  198.15761141904485 3452.110033333333 963
  280.2368656509348 1133.7544333333333 291
  281.24228140464527 3596.6017500000003 999
  299.2523099421305 1816.0373 507
//