MassBank Record: PB000398



 Isoleucine; 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: PB000398
RECORD_TITLE: Isoleucine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4l-9000000000-fe2b891ad2e6f480f0e0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 39.023 1392.007 138 41.040 5256.698 524 42.036 338.273 32 43.054 282.892 27 44.052 10000.000 999 45.035 1863.494 185 53.042 164.646 15 55.057 779.823 76 56.052 5737.165 572 57.060 8766.651 875 58.067 1414.459 140 59.051 240.982 23 62.933 92.800 8 67.057 317.318 30 69.073 5349.498 533 70.068 466.996 45 71.074 303.847 29 73.067 160.156 15 86.099 2132.914 212 //