MassBank Record: PB000397



 Isoleucine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000397
RECORD_TITLE: Isoleucine; LC-ESI-QTOF; MS2; CE:25 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: 248
COMMENT: CONFIDENCE: confident structure

CH$NAME: Isoleucine CH$NAME: 2-amino-3-methylpentanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.09463 CH$SMILES: CCC(C)C(C(=O)O)N CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N CH$LINK: KEGG C00407 CH$LINK: PUBCHEM CID:791
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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kr-9000000000-b5193c14ac1b83a826f8 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 39.024 32.643 2 41.040 290.220 28 44.052 1223.310 121 45.036 70.102 6 55.058 40.848 3 56.053 42.097 3 57.059 206.739 19 58.067 218.869 20 59.052 28.362 1 62.931 14.805 0 67.058 48.340 3 69.073 5043.078 503 71.075 12.486 0 73.067 67.427 5 86.099 10000.000 999 //