ACCESSION: MSBNK-RIKEN_ReSpect-PS101108
RECORD_TITLE: trans-Aconitate, trans-Aconitic acid, Citridic Acid, trans-1,2,3-Propenetricarboxylic acid, (E)-2-Carboxyglutaconic Acid, trans-Propene-1,2,3-tricarboxylic acid, Achilleic 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 Aldrich, 122750.
COMMENT: PRIMe compound in-house ID N0069
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$NAME: trans-Aconitate
CH$NAME: trans-Aconitic acid
CH$NAME: Citridic Acid
CH$NAME: trans-1,2,3-Propenetricarboxylic acid
CH$NAME: (E)-2-Carboxyglutaconic Acid
CH$NAME: trans-Propene-1,2,3-tricarboxylic acid
CH$NAME: Achilleic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Aconitic 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$LINK: CAS 4023-65-8
CH$LINK: KEGG C02341
CH$LINK: PUBCHEM CID:444212
CH$LINK: INCHIKEY GTZCVFVGUGFEME-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 173.11

PK$SPLASH: splash10-000i-9000000000-1aea219f3432b2873d4c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
84.0 23654.0 253
85.0 93266.0 999
//