MassBank Record: KO003172



 L-Isoleucine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003172
RECORD_TITLE: L-Isoleucine; 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 I008

CH$NAME: Ile CH$NAME: 2-Amino-3-methylvaleric acid CH$NAME: L-Isoleucine CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.09463 CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 CH$LINK: CAS 73-32-5 CH$LINK: CHEBI 17191 CH$LINK: CHEMPDB ILE CH$LINK: KEGG C00407 CH$LINK: NIKKAJI J2.818E CH$LINK: PUBCHEM SID:3697
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: splash10-001r-7900000000-278dc67396114be331ba PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 50.000 2688121.5 41 69.100 455446.0 7 73.000 59406.0 1 74.200 64356.5 1 78.100 336634.0 5 82.200 108911.0 2 83.200 89109.0 1 83.500 19802.0 1 86.200 62386201.0 962 95.200 74257.5 1 96.800 301980.5 5 98.200 564357.0 9 99.800 336634.0 5 114.200 282178.5 4 115.300 18079226.0 279 132.100 64782243.0 999 150.500 49505.0 1 //