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MassBank Record: PT210110

trans-Aconitate, trans-Aconitic acid, Citridic Acid, (E)-prop-1-ene-1,2,3-tricarboxylic acid, trans-1,2,3-Propenetricarboxylic acid, (E)-2-Carboxyglutaconic Acid, trans-Propene-1,2,3-tricarboxylic acid, Achilleic Acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT210110
RECORD_TITLE: trans-Aconitate, trans-Aconitic acid, Citridic Acid, (E)-prop-1-ene-1,2,3-tricarboxylic acid, trans-1,2,3-Propenetricarboxylic acid, (E)-2-Carboxyglutaconic Acid, trans-Propene-1,2,3-tricarboxylic acid, Achilleic Acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: trans-Aconitate
CH$NAME: trans-Aconitic acid
CH$NAME: Citridic Acid
CH$NAME: (E)-prop-1-ene-1,2,3-tricarboxylic 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: INCHIKEY GTZCVFVGUGFEME-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 173.00864

PK$SPLASH: splash10-000i-9200000000-49eaf4d6558839930e52
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  85.0291 55.77 999
  129.0165 15.68 281
//

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