MassBank Record: KO001122



 3-Hydroxy-3-methylglutaric acid; 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: KO001122
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-589bf77ae5f575911b64 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 41.200 118812.0 10 55.200 336634.0 28 57.300 11831695.0 999 59.200 3044557.5 257 74.200 44554.5 4 81.200 2029705.0 171 99.100 2643567.0 223 101.200 1297031.0 110 103.300 99010.0 8 125.300 24752.5 2 160.700 89109.0 8 //