ACCESSION: MSBNK-RIKEN_ReSpect-PS034407
RECORD_TITLE: Succinic acid, Asuccin, Dicarboxylic Acid C4, 1,2-Ethanedicarboxylic acid, Ethylene Dicarboxylic Acid, Butanedioic acid, Succinate, Dihydrofumaric acid, Amber acid, Wormwood 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 SIGMA, S3674.
COMMENT: PRIMe compound in-house ID 344
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$NAME: Succinic acid
CH$NAME: Asuccin
CH$NAME: Dicarboxylic Acid C4
CH$NAME: 1,2-Ethanedicarboxylic acid
CH$NAME: Ethylene Dicarboxylic Acid
CH$NAME: Butanedioic acid
CH$NAME: Succinate
CH$NAME: Dihydrofumaric acid
CH$NAME: Amber acid
CH$NAME: Wormwood acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Succinic acid
CH$FORMULA: C₄H₆O₄
CH$EXACT_MASS: 118.088
CH$SMILES: C(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
CH$LINK: CAS 110-15-6
CH$LINK: KEGG C00042
CH$LINK: PUBCHEM CID:1110
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-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 117.06

PK$SPLASH: splash10-014i-0900000000-fb2df8f4226c4cd79d82
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
116.0 12847.0 98
117.0 130492.0 999
//