ACCESSION: MSBNK-IPB_Halle-PB000398
RECORD_TITLE: Isoleucine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-9000000000-fe2b891ad2e6f480f0e0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  39.023 1392.007 138
  41.040 5256.698 524
  42.036 338.273 32
  43.054 282.892 27
  44.052 10000.000 999
  45.035 1863.494 185
  53.042 164.646 15
  55.057 779.823 76
  56.052 5737.165 572
  57.060 8766.651 875
  58.067 1414.459 140
  59.051 240.982 23
  62.933 92.800 8
  67.057 317.318 30
  69.073 5349.498 533
  70.068 466.996 45
  71.074 303.847 29
  73.067 160.156 15
  86.099 2132.914 212
//