MassBank Record: MSBNK-IPB_Halle-PB000393
ACCESSION: MSBNK-IPB_Halle-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
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 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
//