MassBank Record: KO001319



 Ketoleucine; 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: KO001319
RECORD_TITLE: Ketoleucine; 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 M007

CH$NAME: 4-Methyl-2-oxopentanoate CH$NAME: 2-Oxoisocaproate CH$NAME: Ketoleucine CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H10O3 CH$EXACT_MASS: 130.06299 CH$SMILES: CC(C)CC(=O)C(O)=O CH$IUPAC: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) CH$LINK: CHEBI 17865 CH$LINK: KEGG C00233 CH$LINK: PUBCHEM SID:3532
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-237fa8ad6bfb929be31e PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 35.300 24752.5 1 45.200 34653.5 1 56.900 59406.0 1 57.800 108911.0 1 58.800 103960.5 1 70.700 19802.0 1 83.300 19802.0 1 85.100 10762387.0 55 96.700 99010.0 1 101.400 183168.5 1 110.900 212871.5 1 128.500 10336644.0 53 129.000 196099206.0 999 //