MassBank Record: IA000031



 13-HODE-[d4]; 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: IA000031
RECORD_TITLE: 13-HODE-[d4]; 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_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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$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 6.23868294E7 999 //

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