MassBank Record: MSBNK-IPB_Halle-PB000395
ACCESSION: MSBNK-IPB_Halle-PB000395
RECORD_TITLE: Isoleucine; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001r-5900000000-e881c9d3a0915892d38b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
86.099 6193.986 618
132.104 10000.000 999
//
system version 2.2.8-SNAPSHOT