MassBank Record: MSBNK-Keio_Univ-KO003330
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
//
system version 2.2.6-SNAPSHOT