ACCESSION: MSBNK-Keio_Univ-KO003280
RECORD_TITLE: L-Leucine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-a4610cd110c812c4f490
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.100 49505.0 19
  41.200 1222773.5 460
  43.000 2272279.5 854
  44.100 2658418.5 999
  55.100 346535.0 130
  56.100 54455.5 20
  57.400 212871.5 80
  66.600 34653.5 13
  69.000 128713.0 48
  71.000 39604.0 15
  73.200 99010.0 37
  78.600 14851.5 6
  81.200 44554.5 17
  82.800 34653.5 13
  86.200 153465.5 58
  88.000 34653.5 13
//