ACCESSION: MSBNK-Keio_Univ-KO003278
RECORD_TITLE: L-Leucine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L003

CH$NAME: Leu
CH$NAME: L-Leucine
CH$NAME: 2-Amino-4-methylvaleric acid
CH$NAME: (2S)-alpha-Leucine
CH$NAME: (2S)-alpha-2-Amino-4-methylvaleric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)C[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 61-90-5
CH$LINK: CHEBI 15603
CH$LINK: CHEMPDB LEU
CH$LINK: KEGG C00123
CH$LINK: NIKKAJI J1.167C
CH$LINK: PUBCHEM SID:3423
CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID9023203

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9000000000-ae8365105ae2a18e0c10
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.100 74257.5 1
  41.200 44554.5 1
  42.800 306931.0 5
  44.100 727723.5 11
  55.200 306931.0 5
  57.500 54455.5 1
  59.100 287129.0 4
  66.600 14851.5 1
  69.200 1039605.0 15
  71.100 74257.5 1
  72.200 44554.5 1
  72.900 242574.5 4
  74.100 64356.5 1
  78.800 29703.0 1
  83.300 188119.0 3
  86.200 67876305.5 999
  88.300 49505.0 1
  95.300 14851.5 1
  97.000 683169.0 10
  99.900 138614.0 2
  114.000 49505.0 1
  115.100 4559410.5 67
  132.000 722773.0 11
//