MassBank Record: KO001321



 Ketoleucine; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001321
RECORD_TITLE: Ketoleucine; 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a59-9000000000-759cfc0817917283d1a5 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 41.100 198020.0 571 44.600 19802.0 57 57.000 346535.0 999 58.200 123762.5 357 59.200 89109.0 257 80.800 54455.5 157 83.400 69307.0 200 84.900 292079.5 842 129.400 39604.0 114 //