ACCESSION: MSBNK-Keio_Univ-KO001123
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; LC-ESI-QQ; MS2; CE:40 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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-f3c4c2c0cb3ff49db482
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  35.100 54455.5 6
  41.200 445545.0 52
  55.300 39604.0 5
  57.100 8603969.0 999
  59.200 1306932.0 152
  79.300 44554.5 5
  81.400 782179.0 91
  82.900 9901.0 1
  98.900 148515.0 17
  101.300 44554.5 5
  144.100 69307.0 8
//