ACCESSION: MSBNK-RIKEN_ReSpect-PS004607
RECORD_TITLE: cis-Aconitic acid, Achilleaic acid, cis-Propene-1,2,3-tricarboxylic acid, cis-1,2,3-Propenetricarboxylic Acid, cis-aconitate, cis-Oxaloacetic 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 Nacalai-T, 00719-81.
COMMENT: PRIMe compound in-house ID 46
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$NAME: cis-Aconitic acid
CH$NAME: Achilleaic acid
CH$NAME: cis-Propene-1,2,3-tricarboxylic acid
CH$NAME: cis-1,2,3-Propenetricarboxylic Acid
CH$NAME: cis-aconitate
CH$NAME: cis-Oxaloacetic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Tricarboxylic acid
CH$FORMULA: C₆H₆O₆
CH$EXACT_MASS: 174.108
CH$SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS 585-84-2
CH$LINK: KEGG C00417
CH$LINK: PUBCHEM CID:643757
CH$LINK: INCHIKEY GTZCVFVGUGFEME-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060102

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 173.11

PK$SPLASH: splash10-00di-0900000000-bd815c370a05014eb546
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  85.0 6404.0 94
  129.0 24941.0 365
  172.0 5793.0 85
  173.0 68313.0 999
//