MassBank Record: KO001124



 3-Hydroxy-3-methylglutaric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001124
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-98c0337e0bebe4fefe6c PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 41.200 767327.5 262 57.200 2930696.0 999 59.300 193069.5 66 81.000 183168.5 62 82.800 29703.0 10 //