MassBank Record: IA000079



 9-HODE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000079
RECORD_TITLE: 9-HODE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1-
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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 295.2279 MS$FOCUSED_ION: PRECURSOR_M/Z 295.2279 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0002-0090000000-e1946348b6305c874c3a PK$ANNOTATION: m/z annotation exact_mass error(ppm) 123.11793236983449 123.118 123.1179 0.2629173701993478 171.10271253083883 171.103 171.1025 1.2421258533554305 233.2277607164885 233.227 233.2274 1.546629977859033 277.2171518426192 277.217 277.2169 0.9084677710261545 295.22750372635693 precursor 295.227868554909 -1.235752416795673 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 123.11793236983449 68638.4267894737 1 171.10271253083883 4791201.857894736 86 233.2277607164885 29356.940631578953 0 277.2171518426192 8863726.342105264 159 295.22750372635693 5.5453508E7 999 //

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