ACCESSION: MSBNK-ISAS_Dortmund-IA000080
RECORD_TITLE: 9-HODE; LC-ESI-QFT; MS2; CE: 30.0; 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_0001339.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 295.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 295.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0092-0290000000-108b01df3f7f895fd7dc
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348294709858 59.013 59.0133 3.1000994450477557
  123.11798296476665 123.118 123.1179 0.6738643742873421
  171.10267478541323 171.103 171.1025 1.0215246022009596
  233.2275221975226 233.227 233.2274 0.5239415378570841
  277.2171004445929 277.217 277.2169 0.7230605093628523
  295.22761455335115 precursor 295.227868554909 -0.8603576588891765
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01348294709858 107539.31963157897 4
  123.11798296476665 160495.99652631578 6
  171.10267478541323 14241128.684210526 620
  233.2275221975226 228008.63789473684 9
  277.2171004445929 22374866.63157895 975
  295.22761455335115 22923715.36842105 998
//