ACCESSION: MSBNK-Keio_Univ-KO003328
RECORD_TITLE: beta-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 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 20 V

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

PK$SPLASH: splash10-00di-9100000000-e86097bd64d6da7ab50e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  40.700 24752.5 2
  42.800 14851.5 1
  45.000 19802.0 2
  55.000 539604.5 47
  57.300 29703.0 3
  59.200 361386.5 32
  67.700 34653.5 3
  69.100 3935647.5 344
  70.700 84158.5 7
  72.200 11440605.5 999
  73.100 1217823.0 106
  79.200 34653.5 3
  83.000 49505.0 4
  84.800 74257.5 6
  86.200 356436.0 31
  97.100 1955447.5 171
  100.000 386139.0 34
  113.900 99010.0 9
  115.100 1356437.0 118
  131.900 529703.5 46
//