ACCESSION: MSBNK-IPB_Halle-PB000394
RECORD_TITLE: Leucine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-b3dd318079998826e948
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.024 811.197 80
  41.040 4917.192 490
  42.029 10.392 0
  43.019 42.216 3
  43.055 6050.529 604
  44.052 10000.000 999
  45.034 127.947 11
  53.046 70.793 6
  55.021 502.046 49
  55.057 757.290 74
  56.053 138.988 12
  57.061 194.843 18
  58.046 23.381 1
  59.051 30.525 2
  62.932 175.359 16
  67.060 23.381 1
  69.072 252.647 24
  73.030 77.288 6
  73.066 85.731 7
  86.100 554.004 54
//