MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN_ReSpect-PS021707

threo-DsLs-Isocitric acid trisodium salt, DL-isocitrate, DL-Isocitric acid trisodium salt, Trisodium hydrogen 3-carboxylato-2,3-dideoxy-1-hydroxypropane-1,2,3-tricarboxylate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS021707
RECORD_TITLE: threo-DsLs-Isocitric acid trisodium salt, DL-isocitrate, DL-Isocitric acid trisodium salt, Trisodium hydrogen 3-carboxylato-2,3-dideoxy-1-hydroxypropane-1,2,3-tricarboxylate; 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, I1252.
COMMENT: PRIMe compound in-house ID 217
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$NAME: threo-DsLs-Isocitric acid trisodium salt
CH$NAME: DL-isocitrate
CH$NAME: DL-Isocitric acid trisodium salt
CH$NAME: Trisodium hydrogen 3-carboxylato-2,3-dideoxy-1-hydroxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Isocitric acid
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.123
CH$SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
CH$LINK: CAS 320-77-4
CH$LINK: KEGG C00311
CH$LINK: PUBCHEM CID:1198
CH$LINK: INCHIKEY ODBLHEXUDAPZAU-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 191.13

PK$SPLASH: splash10-0006-0900000000-279f73afe05f006aa292
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  190.0 23317.0 229
  191.0 101866.0 999
//

Imprint Feedback
system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo