MassBank Record: RP000901



 L-Valine; 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: RP000901
RECORD_TITLE: L-Valine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 9

CH$NAME: L-Valine CH$NAME: (2S)-2-azaniumyl-3-methylbutanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C5H11NO2 CH$EXACT_MASS: 117.07898 CH$SMILES: CC(C)[C@@H](C(=O)O)N CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 CH$LINK: CAS 72-18-4 CH$LINK: CHEBI 16414 CH$LINK: KEGG C00183 CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: CHEMSPIDER 6050
AC$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 0.683 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 72.0801 MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 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: splash10-00di-9000000000-0d5a31f209de61f7419c PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 72.0801 566608 999 118.086 12570 22 //