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MassBank Record: MSBNK-RIKEN_ReSpect-PT209900

2-Methylpentanedioic Acid, alpha-Methylglutaric Acid, 2-Methylglutarate, 2-methylpentanedioic acid, 2-Methylglutaric Acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT209900
RECORD_TITLE: 2-Methylpentanedioic Acid, alpha-Methylglutaric Acid, 2-Methylglutarate, 2-methylpentanedioic acid, 2-Methylglutaric Acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Methylpentanedioic Acid
CH$NAME: alpha-Methylglutaric Acid
CH$NAME: 2-Methylglutarate
CH$NAME: 2-methylpentanedioic acid
CH$NAME: 2-Methylglutaric Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Glutaric acid
CH$FORMULA: C6H10O4
CH$EXACT_MASS: 146.142
CH$SMILES: CC(CCC(=O)O)C(=O)O
CH$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: INCHIKEY AQYCMVICBNBXNA-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
//

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