ACCESSION: MSBNK-RIKEN-PR100830
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-Hydroxy-3-methylglutarate
CH$NAME: HMG
CH$NAME: HMGA
CH$NAME: 3-Hydroxy-3-methylglutaric acid
CH$NAME: beta-Hydroxy-beta-methylglutaric acid
CH$NAME: Dicrotalic acid
CH$NAME: 3-Hydroxy-3-methylpentanedioic acid
CH$NAME: Meglutol
CH$NAME: Lipoglutaren
CH$NAME: Medroglutaric acid
CH$NAME: alpha-Keto-beta-oxy-beta-methylvalerate
CH$COMPOUND_CLASS: Carboxylic acids
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: CHEMSPIDER 1600
CH$LINK: KEGG C03761
CH$LINK: KNAPSACK C00001187
CH$LINK: PUBCHEM CID:1662
CH$LINK: INCHIKEY NPOAOTPXWNWTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90198304

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 161.04502
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dj-5900000000-d9ffa79e6b62296f2626
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0360 38.47 189
  99.0450 203.2 999
  101.0238 57.91 285
  143.8891 33.9 167
  160.8419 139.8 687
  160.8917 76.26 375
  161.0450 124.3 611
//