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MassBank Record: PS077207

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

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

ACCESSION: PS077207
RECORD_TITLE: Citramalate, 2-Methylmalate, 2-Methylmalic acid, (-)-Citramalic acid, D-2-Methylmalic acid, 2-Hydroxy-2-methylsuccinic Acid, alpha-Hydroxypyrotartaric Acid, 2-Hydroxy-2-methylbutanedioic Acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound MP Bio, 154989.
COMMENT: PRIMe compound in-house ID S0183
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Citramalate
CH$NAME: 2-Methylmalate
CH$NAME: 2-Methylmalic acid
CH$NAME: (-)-Citramalic 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: KEGG C02612
CH$LINK: PUBCHEM CID:439766
CH$LINK: INCHIKEY XFTRTWQBIOMVPK-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 147.07

PK$SPLASH: splash10-0002-0900000000-5b51bc470e8b975406f9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  146.0 38849.0 210
  147.0 185237.0 999
//

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