MassBank MassBank Search Contents Download

MassBank Record: PT207720

Citramalate, 2-Methylmalate, 2-Methylmalic acid, (-)-Citramalic acid, (2R)-2-hydroxy-2-methylbutanedioic acid, D-2-Methylmalic acid, 2-Hydroxy-2-methylsuccinic Acid, alpha-Hydroxypyrotartaric Acid, 2-Hydroxy-2-methylbutanedioic Acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT207720
RECORD_TITLE: Citramalate, 2-Methylmalate, 2-Methylmalic acid, (-)-Citramalic acid, (2R)-2-hydroxy-2-methylbutanedioic acid, D-2-Methylmalic acid, 2-Hydroxy-2-methylsuccinic Acid, alpha-Hydroxypyrotartaric Acid, 2-Hydroxy-2-methylbutanedioic Acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: Citramalate
CH$NAME: 2-Methylmalate
CH$NAME: 2-Methylmalic acid
CH$NAME: (-)-Citramalic acid
CH$NAME: (2R)-2-hydroxy-2-methylbutanedioic acid
CH$NAME: D-2-Methylmalic acid
CH$NAME: 2-Hydroxy-2-methylsuccinic Acid
CH$NAME: alpha-Hydroxypyrotartaric Acid
CH$NAME: 2-Hydroxy-2-methylbutanedioic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Citramailc acid
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.114
CH$SMILES: CC(CC(=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: INCHIKEY XFTRTWQBIOMVPK-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 147.02937

PK$SPLASH: splash10-000j-7900000000-956f75319dc7d165242e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  85.0298 62.56 500
  87.0088 114.9 918
  103.0395 9.647 77
  129.0193 25.04 200
  145.8903 7.609 61
  146.8985 45.54 364
  147.0294 125.0 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze