MassBank Record: KO001120



 3-Hydroxy-3-methylglutaric acid; 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: KO001120
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; 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 H084

CH$NAME: 3-Hydroxy-3-methylglutarate CH$NAME: Dicrotalic acid CH$NAME: 3-Hydorxy-3-methylglutaric acid CH$NAME: 3-Hydroxy-3-methylpentanedioic acid CH$NAME: Meglutol CH$NAME: beta-Hydroxy-beta-methylglutaric acid CH$NAME: 3-Hydroxy-3-methylglutaric acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H10O5 CH$EXACT_MASS: 162.05282 CH$SMILES: OC(=O)CC(C)(O)CC(O)=O CH$IUPAC: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) CH$LINK: CAS 503-49-1 CH$LINK: CHEBI 30919 CH$LINK: KEGG C03761 CH$LINK: NIKKAJI J6.212J CH$LINK: PUBCHEM SID:6518
AC$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$FOCUSED_ION: PRECURSOR_M/Z 161 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-2847ca367167b7cf107b PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 57.500 311881.5 3 58.800 89109.0 1 81.500 287129.0 3 92.600 39604.0 1 99.000 8648523.5 91 100.800 4856440.5 51 103.200 64356.5 1 114.900 34653.5 1 117.300 94059.5 1 125.000 5678223.5 60 143.400 272277.5 3 161.100 95024847.5 999 //