ACCESSION: MSBNK-Eawag-EQ305353
RECORD_TITLE: Tetrachlorophthalic acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3053

CH$NAME: Tetrachlorophthalic acid
CH$NAME: 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-
CH$NAME: 3,4,5,6-tetrachlorophthalic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₂Cl₄O₄
CH$EXACT_MASS: 301.87072
CH$SMILES: Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
CH$LINK: CAS 632-58-6
CH$LINK: PUBCHEM CID:12442
CH$LINK: INCHIKEY WZHHYIOUKQNLQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11935
CH$LINK: COMPTOX DTXSID6060896

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.8808
MS$FOCUSED_ION: PRECURSOR_M/Z 300.8634
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0090000000-8d44fa63f42fff9a9556
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
212.8838 C6HCl4- 1 212.8838 0.03
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
212.8838 40727.2 999
//