ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:6518
CH$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 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
//