MassBank Record: PB000391



 Valine; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000391
RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 246
COMMENT: CONFIDENCE: confident structure

CH$NAME: Valine CH$NAME: 2-amino-3-methylbutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C5H11NO2 CH$EXACT_MASS: 117.07898 CH$SMILES: CC(C)C(C(=O)O)N CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) CH$LINK: INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N CH$LINK: KEGG C00183 CH$LINK: PUBCHEM CID:1182
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-b36441ffab237837721c PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 37.007 53.489 4 38.013 57.604 4 39.024 2260.533 225 41.040 908.492 89 42.035 6719.881 670 43.019 666.557 65 44.051 668.203 65 44.997 500.329 49 45.035 1204.740 119 53.042 1231.896 122 55.057 5221.363 521 56.052 10000.000 999 57.060 9470.046 946 58.067 236.998 22 59.051 334.101 32 69.034 25.510 1 72.084 315.997 30 //