ACCESSION: MSBNK-RIKEN-PR100847
RECORD_TITLE: 2-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$NAME: 2-Methylglutaric acid
CH$NAME: 2-Methylglutarate
CH$NAME: 2-Methylpentanedioic Acid
CH$NAME: alpha-Methylglutaric Acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₆H₁₀O₄
CH$EXACT_MASS: 146.05791
CH$SMILES: OC(=O)CCC(C)C(O)=O
CH$IUPAC: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 617-62-9
CH$LINK: CHEMSPIDER 11549
CH$LINK: PUBCHEM CID:12046
CH$LINK: INCHIKEY AQYCMVICBNBXNA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021632

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$FOCUSED_ION: PRECURSOR_M/Z 145.05011
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udj-0900000000-fa03e7ba7f633b68fc46
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  83.0503 53.19 133
  101.0606 398.9 999
  145.0501 241.8 606
//