MassBank Record: IA000129



 alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000129
RECORD_TITLE: alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 40.0; 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_0000135.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: alpha-LA-[d14] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C18H32O2 CH$EXACT_MASS: 280.24023 CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- CH$LINK: CHEBI CHEBI:17351 CH$LINK: LIPIDMAPS LMFA01030120 CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N CH$LINK: PUBCHEM CID:5280450 CH$LINK: COMPTOX DTXSID2025505
AC$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 40.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 291.3052 MS$FOCUSED_ION: PRECURSOR_M/Z 291.3052 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0006-0090000000-986c2186fa4b730ca969 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 61.02609888712565 61.026 61.0261 -0.018236039145977274 74.03257836235895 74.033 74.0326 -0.29227179730565406 89.08805380927191 89.088 89.088 0.6040013461357518 215.25905524359808 215.259 215.2594 -1.6015858165038597 247.31554158528647 247.316 247.3155 0.16814670521026992 271.2821231418186 271.282 271.2819 0.8225459146703926 291.30517738743833 precursor 291.305178270909 -0.0030328010815362017 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 61.02609888712565 1879982.4944444443 36 74.03257836235895 680469.1238888889 13 89.08805380927191 261121.98944444436 5 215.25905524359808 332081.57611111115 6 247.31554158528647 360936.8333333334 7 271.2821231418186 851357.7794444443 16 291.30517738743833 4.984455815105263E7 999 //

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