ACCESSION: MSBNK-Keio_Univ-KO003281
RECORD_TITLE: L-Leucine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-409dfbdb20719c3afda5
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  39.200 89109.0 88
  40.900 915842.5 902
  43.000 599010.5 590
  44.000 1014852.5 999
  54.400 39604.0 39
  55.300 123762.5 122
  56.200 54455.5 54
  57.300 14851.5 15
  72.900 29703.0 29
//