ACCESSION: MSBNK-Keio_Univ-KO003331
RECORD_TITLE: beta-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 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 50 V

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

PK$SPLASH: splash10-0a4l-9000000000-918d253495faf90f8c96
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  40.800 202970.5 602
  44.400 39604.0 118
  52.600 24752.5 73
  55.200 336634.0 999
  57.200 128713.0 382
  72.900 24752.5 73
//