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MassBank Record: KO003327

beta-Leucine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003327
RECORD_TITLE: beta-Leucine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-2900000000-5c08508080e2ead24ed1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.000 1346536.0 59
  63.600 29703.0 1
  69.100 153465.5 7
  70.900 54455.5 2
  72.100 4925747.5 215
  73.200 103960.5 5
  73.400 54455.5 2
  78.100 202970.5 9
  82.000 64356.5 3
  83.100 94059.5 4
  86.000 267327.0 12
  97.100 980199.0 43
  98.900 34653.5 2
  100.200 732674.0 32
  102.200 64356.5 3
  104.000 19802.0 1
  111.400 9901.0 1
  114.300 519802.5 23
  115.300 10405951.0 454
  132.100 22891112.0 999
//

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