ACCESSION: MSBNK-Keio_Univ-KO003329
RECORD_TITLE: beta-Leucine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-9000000000-8f051218b3e657e92bee
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.200 341584.5 77
  43.000 79208.0 18
  44.200 44554.5 10
  55.300 1663368.0 374
  56.900 49505.0 11
  59.300 222772.5 50
  69.200 2297032.0 517
  70.300 24752.5 6
  71.500 89109.0 20
  72.200 4440598.5 999
  73.100 1054456.5 237
  78.900 34653.5 8
  86.200 29703.0 7
  96.900 163366.5 37
  100.000 89109.0 20
  114.900 74257.5 17
//