MassBank Record: PB000394



 Leucine; 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: PB000394
RECORD_TITLE: Leucine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-b3dd318079998826e948 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 39.024 811.197 80 41.040 4917.192 490 42.029 10.392 0 43.019 42.216 3 43.055 6050.529 604 44.052 10000.000 999 45.034 127.947 11 53.046 70.793 6 55.021 502.046 49 55.057 757.290 74 56.053 138.988 12 57.061 194.843 18 58.046 23.381 1 59.051 30.525 2 62.932 175.359 16 67.060 23.381 1 69.072 252.647 24 73.030 77.288 6 73.066 85.731 7 86.100 554.004 54 //