ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:6518
CH$LINK: INCHIKEY NPOAOTPXWNWTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90198304

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
//