MassBank Record: PB000393



 Leucine; 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: PB000393
RECORD_TITLE: Leucine; 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: 247
COMMENT: CONFIDENCE: confident structure

CH$NAME: Leucine CH$NAME: 2-amino-4-methylpentanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.09463 CH$SMILES: CC(C)CC(C(=O)O)N CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N CH$LINK: KEGG C00123 CH$LINK: PUBCHEM CID:857
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: splash10-000i-9000000000-f34b46cb8fb87529bdf4 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 39.023 26.564 1 41.040 270.615 26 43.056 916.887 90 44.052 2182.625 217 55.057 41.120 3 57.072 16.375 0 58.068 10.674 0 62.933 44.031 3 69.073 405.255 39 73.066 50.460 4 86.099 10000.000 999 132.104 13.464 0 //