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MassBank Record: MSBNK-RIKEN_ReSpect-PS104407

Saccharolactic acid, mucic acid, Tetrahydroxyhexanedioic acid, Galactarate, Tetrahydroxyadipic acid, D-Galactaric acid, MTPA, 2,3,4,5-Tetrahydroxyadipic Acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS104407
RECORD_TITLE: Saccharolactic acid, mucic acid, Tetrahydroxyhexanedioic acid, Galactarate, Tetrahydroxyadipic acid, D-Galactaric acid, MTPA, 2,3,4,5-Tetrahydroxyadipic 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 Wako, 139-03402.
COMMENT: PRIMe compound in-house ID N0102
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$NAME: Saccharolactic acid
CH$NAME: mucic acid
CH$NAME: Tetrahydroxyhexanedioic acid
CH$NAME: Galactarate
CH$NAME: Tetrahydroxyadipic acid
CH$NAME: D-Galactaric acid
CH$NAME: MTPA
CH$NAME: 2,3,4,5-Tetrahydroxyadipic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H10O8
CH$EXACT_MASS: 210.138
CH$SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
CH$IUPAC: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)
CH$LINK: CAS 526-99-8
CH$LINK: KEGG C00879
CH$LINK: PUBCHEM CID:3037582
CH$LINK: INCHIKEY DSLZVSRJTYRBFB-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 209.18

PK$SPLASH: splash10-0a4i-0090000000-1b0bfe4317ac582f649b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  208.0 22361.0 102
  209.0 219240.0 999
//

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