ACCESSION: MSBNK-IPB_Halle-PB000397
RECORD_TITLE: Isoleucine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kr-9000000000-b5193c14ac1b83a826f8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.024 32.643 2
  41.040 290.220 28
  44.052 1223.310 121
  45.036 70.102 6
  55.058 40.848 3
  56.053 42.097 3
  57.059 206.739 19
  58.067 218.869 20
  59.052 28.362 1
  62.931 14.805 0
  67.058 48.340 3
  69.073 5043.078 503
  71.075 12.486 0
  73.067 67.427 5
  86.099 10000.000 999
//