ACCESSION: MSBNK-RIKEN_ReSpect-PS007701
RECORD_TITLE: Ethanedioic acid dihydrate, Oxalate, Ethanedioic acid, Oxalic acid Dihydrate; 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 WAKO, 155-00422.
COMMENT: PRIMe compound in-house ID 77
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$NAME: Ethanedioic acid dihydrate
CH$NAME: Oxalate
CH$NAME: Ethanedioic acid
CH$NAME: Oxalic acid Dihydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Oxalic acid
CH$FORMULA: C₂H₂O₄
CH$EXACT_MASS: 90.034
CH$SMILES: C(=O)(C(=O)O)O
CH$IUPAC: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
CH$LINK: CAS 144-62-7
CH$LINK: KEGG C00209
CH$LINK: PUBCHEM CID:971
CH$LINK: INCHIKEY MUBZPKHOEPUJKR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0025816

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

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 89.55

PK$SPLASH: splash10-014i-9000000000-2c5d9865a5e4e499665a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  68.0 43100.0 237
  69.0 181330.0 999
  89.0 8969.0 49
//