MassBank Record: KO001121



 3-Hydroxy-3-methylglutaric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001121
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9300000000-f9ab44912911fd1e9ec7 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 35.300 74257.5 3 44.700 14851.5 1 55.200 183168.5 8 57.300 8445553.0 352 59.100 2574260.0 107 74.400 24752.5 1 81.200 3108914.0 130 99.000 23975271.5 999 101.200 10628723.5 443 103.000 475248.0 20 115.500 24752.5 1 117.600 222772.5 9 118.600 19802.0 1 125.200 811882.0 34 142.800 118812.0 5 161.300 3539607.5 147 //