MassBank Record: RP022202



 L-Carnitine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP022202
RECORD_TITLE: L-Carnitine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 222

CH$NAME: L-Carnitine CH$NAME: DL-Carnitine CH$NAME: 3-hydroxy-4-(trimethylazaniumyl)butanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C7H15NO3 CH$EXACT_MASS: 161.10519 CH$SMILES: C[N+](C)(C)CC(CC(=O)[O-])O CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 CH$LINK: CAS 406-76-8 CH$LINK: CHEBI 17126 CH$LINK: PUBCHEM CID:288 CH$LINK: INCHIKEY PHIQHXFUZVPYII-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 282
AC$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 20 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 0.590 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 162.112 MS$FOCUSED_ION: PRECURSOR_M/Z 162.1125 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: splash10-0udr-4900000000-32284c271a6407012a4e PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 57.0325 12386 27 61.0274 1998 4 85.0276 332476 747 87.0321 1334 2 102.0911 141552 318 103.0387 444380 999 121.0503 784 1 162.1121 140302 315 164.117 902 2 //