ACCESSION: MSBNK-ISAS_Dortmund-IA000377
RECORD_TITLE: 9-HODE; 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_1min0132.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HODE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCC\C=C/C=C/C(O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
CH$LINK: CHEBI CHEBI:72651
CH$LINK: LIPIDMAPS LMFA02000151
CH$LINK: INCHIKEY NPDSHTNEKLQQIJ-ZJHFMPGASA-N
CH$LINK: PUBCHEM CID:5282944

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$FOCUSED_ION: BASE_PEAK 295.227905273438
MS$FOCUSED_ION: PRECURSOR_M/Z 295.227905273438
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00b9-0490000000-cf19b371462a9c6fcae9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01357062328609 59.013 59.0133 4.585801608986792
  123.11783183889125 123.118 123.1179 -0.5536246861754102
  171.1022552697958 171.103 171.1025 -1.4303134332082823
  277.2171514587907 277.217 277.2169 0.9070831924877468
  295.2275748738468 precursor 295.227868554909 -0.9947606357931532
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.01357062328609 933.15814 32
  123.11783183889125 1830.48195 62
  171.1022552697958 17123.536857142855 597
  277.2171514587907 28591.543285714284 999
  295.2275748738468 12168.246928571429 425
//