ACCESSION: MSBNK-Eawag-EQ370102
RECORD_TITLE: Chlorthal-dimethyl; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3701

CH$NAME: Chlorthal-dimethyl
CH$NAME: Dimethyl 2,3,5,6-tetrachloroterephthalate
CH$NAME: Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₆Cl₄O₄
CH$EXACT_MASS: 329.90202
CH$SMILES: COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl
CH$IUPAC: InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
CH$LINK: CAS 1861-32-1
CH$LINK: CHEBI 34664
CH$LINK: KEGG C14744
CH$LINK: PUBCHEM CID:2943
CH$LINK: INCHIKEY NPOJQCVWMSKXDN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2839
CH$LINK: COMPTOX DTXSID0024000

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 245.1745
MS$FOCUSED_ION: PRECURSOR_M/Z 330.9093
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0002-9040000000-a08df1f4cb0819fdffab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.21
  98.9843 CH4ClO3+ 1 98.9843 -0.89
  192.9377 C7H4Cl3+ 1 192.9373 2.23
  220.896 C7Cl3O2+ 1 220.8958 0.87
  227.9068 C7H4Cl4+ 1 227.9062 2.71
  239.9146 C7H3Cl3O3+ 1 239.9142 1.51
  240.8778 C7HCl4O+ 1 240.8776 0.91
  254.8935 C8H3Cl4O+ 1 254.8933 1.09
  270.8881 C8H3Cl4O2+ 1 270.8882 -0.36
  271.8956 C8H4Cl4O2+ 1 271.896 -1.62
  286.9197 C9H7Cl4O2+ 1 286.9195 0.78
  298.8835 C9H3Cl4O3+ 1 298.8831 1.3
  330.9096 C10H7Cl4O4+ 1 330.9093 1.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0542 772.7 1
  98.9843 754229.1 999
  192.9377 944.5 1
  220.896 2282.7 3
  227.9068 3271 4
  239.9146 801.9 1
  240.8778 26997.5 35
  254.8935 834.7 1
  270.8881 3788.1 5
  271.8956 3201.2 4
  286.9197 5746.7 7
  298.8835 306807.7 406
  330.9096 40896.6 54
//