ACCESSION: MSBNK-Eawag-EQ370107
RECORD_TITLE: Chlorthal-dimethyl; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0002-9300000000-f1c2e072aeec737ead66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  53.0387 C4H5+ 1 53.0386 1.57
  55.0543 C4H7+ 1 55.0542 1.15
  62.9631 CClO+ 1 62.9632 -1.09
  65.0386 C5H5+ 1 65.0386 0.51
  67.0543 C5H7+ 1 67.0542 0.94
  72.9839 C3H2Cl+ 1 72.984 -0.33
  74.0152 C6H2+ 1 74.0151 0.66
  79.0543 C6H7+ 1 79.0542 0.93
  80.9736 CH2ClO2+ 1 80.9738 -1.89
  82.945 CHCl2+ 1 82.945 -0.02
  86.9633 C3ClO+ 1 86.9632 0.59
  91.0543 C7H7+ 1 91.0542 1.14
  94.9684 C5Cl+ 1 94.9683 1.33
  95.0492 C6H7O+ 1 95.0491 0.51
  96.9842 C5H2Cl+ 1 96.984 2.95
  98.9843 CH4ClO3+ 1 98.9843 -0.99
  105.0448 C6H5N2+ 1 105.0447 0.72
  106.9451 C3HCl2+ 1 106.945 0.92
  107.9762 C6HCl+ 1 107.9761 0.84
  108.9839 C6H2Cl+ 1 108.984 -0.22
  110.9633 C5ClO+ 1 110.9632 1.09
  115.0545 C9H7+ 1 115.0542 2.2
  117.9374 C4Cl2+ 1 117.9372 2.06
  129.9373 C5Cl2+ 1 129.9372 1.1
  130.9452 C5HCl2+ 1 130.945 1.44
  140.906 C3Cl3+ 1 140.906 0
  141.9373 C6Cl2+ 1 141.9372 1.22
  142.9451 C6HCl2+ 1 142.945 1.11
  152.906 C4Cl3+ 1 152.906 0.13
  156.9608 C7H3Cl2+ 1 156.9606 1.33
  164.9062 C5Cl3+ 1 164.906 1.34
  166.9217 C5H2Cl3+ 1 166.9217 0.48
  172.9669 C6H3Cl2N2+ 2 172.9668 0.93
  174.9351 C6HCl2O2+ 1 174.9348 1.42
  176.9061 C6Cl3+ 1 176.906 0.51
  177.9139 C6HCl3+ 1 177.9138 0.59
  179.9296 C6H3Cl3+ 1 179.9295 0.36
  220.8958 C7Cl3O2+ 1 220.8958 0.01
  227.8696 C6Cl4O+ 1 227.8698 -0.69
  240.8891 C6HCl4N2+ 1 240.8888 1.27
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0022 1652 2
  53.0387 867.9 1
  55.0543 3275.1 5
  62.9631 1932.3 3
  65.0386 2080 3
  67.0543 1997.6 3
  72.9839 867.9 1
  74.0152 769.6 1
  79.0543 2802.4 4
  80.9736 1984.3 3
  82.945 1478.6 2
  86.9633 2150.4 3
  91.0543 4956.3 8
  94.9684 786.6 1
  95.0492 2157.6 3
  96.9842 651.2 1
  98.9843 613740.4 999
  105.0448 1930 3
  106.9451 2905.1 4
  107.9762 1880.2 3
  108.9839 3754.6 6
  110.9633 1604.1 2
  115.0545 1416.8 2
  117.9374 1803.6 2
  129.9373 26216.5 42
  130.9452 4880.4 7
  140.906 2988.3 4
  141.9373 19653.6 31
  142.9451 6081.1 9
  152.906 3381.5 5
  156.9608 5942.4 9
  164.9062 133597.6 217
  166.9217 1475.6 2
  172.9669 1919 3
  174.9351 1387.3 2
  176.9061 5018.1 8
  177.9139 6219 10
  179.9296 658.8 1
  220.8958 3771.1 6
  227.8696 751.8 1
  240.8891 687.7 1
//