ACCESSION: MSBNK-RIKEN_ReSpect-PT206570
RECORD_TITLE: (Z)-prop-1-ene-1,2,3-tricarboxylic acid, Achilleaic acid, cis-Aconitic Acid, cis-Propene-1,2,3-tricarboxylic acid, cis-1,2,3-Propenetricarboxylic Acid, cis-aconitate, cis-Oxaloacetic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: (Z)-prop-1-ene-1,2,3-tricarboxylic acid
CH$NAME: Achilleaic acid
CH$NAME: cis-Aconitic Acid
CH$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 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$LINK: CAS 585-84-2
CH$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$SPLASH: splash10-000i-9400000000-c8ec5b3e604b870eab95
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  85.0295 42.29 999
  111.0084 4.528 107
  129.0178 11.33 268
  173.0086 3.684 87
//