ACCESSION: MSBNK-Keio_Univ-KO003330
RECORD_TITLE: beta-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 L057

CH$NAME: b-Leucine
CH$NAME: L-beta-Leucine
CH$NAME: (3R)-beta-Leucine
CH$NAME: (3R)-beta-2-Amino-4-methylvaleric acid
CH$NAME: beta-Leucine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)C(N)CC(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
CH$LINK: CHEBI 15604
CH$LINK: KEGG C02486
CH$LINK: PUBCHEM SID:5499
CH$LINK: INCHIKEY GLUJNGJDHCTUJY-YFKPBYRVSA-N

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$SPLASH: splash10-0ab9-9000000000-ed73d8f252611f502b47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.600 29703.0 20
  41.100 440594.5 294
  44.900 74257.5 50
  53.200 19802.0 13
  55.100 1495051.0 999
  56.400 89109.0 60
  57.000 178218.0 119
  58.900 44554.5 30
  67.200 49505.0 33
  68.900 376238.0 251
  72.000 737624.5 493
  73.200 173267.5 116
//