ACCESSION: MSBNK-Eawag-EQ370104
RECORD_TITLE: Chlorthal-dimethyl; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0002-9030000000-817292c89766ab83b8b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.15
67.0543 C5H7+ 1 67.0542 0.5
77.0153 C3H6Cl+ 1 77.0153 0.2
79.0543 C6H7+ 1 79.0542 0.67
83.0493 C5H7O+ 1 83.0491 1.55
91.0544 C7H7+ 1 91.0542 2.01
98.9843 CH4ClO3+ 1 98.9843 -0.79
152.9064 C4Cl3+ 1 152.906 2.36
156.9607 C7H3Cl2+ 1 156.9606 0.75
164.9061 C5Cl3+ 1 164.906 0.79
178.9219 C6H2Cl3+ 1 178.9217 1.12
179.9297 C6H3Cl3+ 1 179.9295 1.03
190.9221 C7H2Cl3+ 1 190.9217 2.36
191.9296 C7H3Cl3+ 1 191.9295 0.45
192.9378 C7H4Cl3+ 1 192.9373 2.65
206.9172 C7H2Cl3O+ 1 206.9166 3.17
206.9282 C6H2Cl3N2+ 1 206.9278 1.9
212.8829 C6HCl4+ 1 212.8827 0.95
214.8984 C6H3Cl4+ 1 214.8983 0.43
220.8962 C7Cl3O2+ 1 220.8958 1.55
226.8984 C7H3Cl4+ 1 226.8983 0.19
227.8702 C6Cl4O+ 1 227.8698 1.81
239.9147 C7H3Cl3O3+ 1 239.9142 1.88
240.8779 C7HCl4O+ 1 240.8776 1.4
240.8893 C6HCl4N2+ 1 240.8888 1.89
255.865 C7Cl4O2+ 1 255.8647 1.28
270.8884 C8H3Cl4O2+ 1 270.8882 1.01
271.8599 C7Cl4O3+ 1 271.8596 0.97
284.8676 C8HCl4O3+ 1 284.8674 0.7
298.8834 C9H3Cl4O3+ 1 298.8831 1.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0543 4107.6 5
67.0543 4279.5 5
77.0153 882.1 1
79.0543 3496.4 4
83.0493 1886.4 2
91.0544 3215.7 4
98.9843 784500.6 999
152.9064 2877.8 3
156.9607 1825.3 2
164.9061 2230.7 2
178.9219 2205.7 2
179.9297 9658.9 12
190.9221 839.5 1
191.9296 2320 2
192.9378 1624.7 2
206.9172 1501.1 1
206.9282 1714.3 2
212.8829 2484.3 3
214.8984 2159.7 2
220.8962 127292.1 162
226.8984 1494.2 1
227.8702 6071.3 7
239.9147 835.7 1
240.8779 32899.1 41
240.8893 6746.9 8
255.865 31458.1 40
270.8884 48546.4 61
271.8599 3190 4
284.8676 2453.1 3
298.8834 29121.3 37
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