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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)

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$LINK: PUBCHEM SID:3532
CH$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061157

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
//

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