ACCESSION: MSBNK-IPB_Halle-PB000392
RECORD_TITLE: Leucine; LC-ESI-QTOF; MS2; CE:15 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
CH$LINK: COMPTOX DTXSID00859050

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9100000000-5c9c34467c6dfc48536c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
86.099 10000.000 999
132.106 1358.701 134
//