MassBank Record: MSBNK-Keio_Univ-KO003279
ACCESSION: MSBNK-Keio_Univ-KO003279
RECORD_TITLE: L-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 L003
CH$NAME: Leu
CH$NAME: L-Leucine
CH$NAME: 2-Amino-4-methylvaleric acid
CH$NAME: (2S)-alpha-Leucine
CH$NAME: (2S)-alpha-2-Amino-4-methylvaleric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)C[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS
61-90-5
CH$LINK: CHEBI
15603
CH$LINK: CHEMPDB LEU
CH$LINK: KEGG
C00123
CH$LINK: NIKKAJI
J1.167C
CH$LINK: PUBCHEM
SID:3423
CH$LINK: INCHIKEY
ROHFNLRQFUQHCH-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID9023203
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: splash10-000f-9000000000-228ee614be6648b37433
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
30.100 123762.5 22
41.200 445545.0 78
43.100 2534656.0 442
43.900 3579211.5 624
55.200 504951.0 88
56.100 49505.0 9
57.200 262376.5 46
59.000 198020.0 35
66.900 49505.0 9
69.000 816832.5 142
72.800 118812.0 21
73.800 69307.0 12
83.300 69307.0 12
86.200 5727728.5 999
88.100 143564.5 25
96.900 34653.5 6
115.000 1044555.5 182
//