MassBank Record: RP025101



 Oleoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP025101
RECORD_TITLE: Oleoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 251

CH$NAME: Oleoyl-L-Carnitine CH$NAME: (3R)-3-[(Z)-octadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C25H47NO4 CH$EXACT_MASS: 425.3505 CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C CH$IUPAC: InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 CH$LINK: CAS 13962-05-5 CH$LINK: CHEBI 84651 CH$LINK: PUBCHEM CID:46907933 CH$LINK: INCHIKEY IPOLTUVFXFHAHI-WHIOSMTNSA-N CH$LINK: CHEMSPIDER 21403150
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.863 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 426.3579 MS$FOCUSED_ION: PRECURSOR_M/Z 426.3578 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-004i-0000900000-c1b59254e54b4428868a PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 85.0279 378 1 367.2846 446 1 426.3575 339182 999 428.3642 12466 36 //