MassBank Record: PB000390



 Valine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000390
RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-4ea48e5cb13221409784 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 39.023 412.006 40 41.040 137.650 12 42.035 606.447 59 43.019 62.611 5 44.051 221.184 21 45.036 456.369 44 53.042 578.759 56 55.057 10000.000 999 56.052 1386.883 137 57.060 5040.194 503 58.067 29.732 1 59.052 567.275 55 72.082 1830.824 182 //