ACCESSION: MSBNK-Eawag-EQ370105
RECORD_TITLE: Chlorthal-dimethyl; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0002-9020000000-bdbd2b4ace2cd7f4401f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.33
67.0543 C5H7+ 1 67.0542 0.94
77.0153 C3H6Cl+ 1 77.0153 0.46
79.0543 C6H7+ 1 79.0542 0.55
83.0492 C5H7O+ 1 83.0491 0.35
86.9633 C3ClO+ 1 86.9632 0.36
91.0544 C7H7+ 1 91.0542 1.46
98.9843 CH4ClO3+ 1 98.9843 -0.69
102.9584 C3ClO2+ 1 102.9581 2.2
117.9372 C4Cl2+ 1 117.9372 0.11
140.9063 C3Cl3+ 1 140.906 1.78
152.9062 C4Cl3+ 1 152.906 1.25
156.9609 C7H3Cl2+ 1 156.9606 2.03
164.9062 C5Cl3+ 1 164.906 1.34
166.9217 C5H2Cl3+ 1 166.9217 0.48
172.9558 C7H3Cl2O+ 1 172.9555 1.75
177.9143 C6HCl3+ 1 177.9138 2.39
178.9215 C6H2Cl3+ 1 178.9217 -0.84
179.9297 C6H3Cl3+ 1 179.9295 1.2
190.9221 C7H2Cl3+ 1 190.9217 2.2
191.9299 C7H3Cl3+ 1 191.9295 2.11
192.9373 C7H4Cl3+ 1 192.9373 0
193.9089 C6HCl3O+ 1 193.9087 0.78
199.8751 C5Cl4+ 1 199.8749 1.24
206.9171 C7H2Cl3O+ 1 206.9166 2.73
206.9283 C6H2Cl3N2+ 1 206.9278 2.28
212.883 C6HCl4+ 1 212.8827 1.61
214.8987 C6H3Cl4+ 1 214.8983 1.78
220.8962 C7Cl3O2+ 1 220.8958 1.68
227.8702 C6Cl4O+ 1 227.8698 1.68
240.8777 C7HCl4O+ 1 240.8776 0.45
240.8893 C6HCl4N2+ 1 240.8888 1.89
255.8651 C7Cl4O2+ 1 255.8647 1.64
270.8885 C8H3Cl4O2+ 1 270.8882 1.34
271.8603 C7Cl4O3+ 1 271.8596 2.66
298.8835 C9H3Cl4O3+ 1 298.8831 1.5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.0543 5951.8 7
67.0543 5570.4 7
77.0153 852.2 1
79.0543 4824.3 6
83.0492 1770.3 2
86.9633 2052.5 2
91.0544 5158.3 6
98.9843 756213.2 999
102.9584 1709.3 2
117.9372 3253.7 4
140.9063 3615.4 4
152.9062 7728.9 10
156.9609 4566.8 6
164.9062 18612.6 24
166.9217 3244.2 4
172.9558 889.3 1
177.9143 1563.5 2
178.9215 2603.1 3
179.9297 10629.7 14
190.9221 2005.8 2
191.9299 1540.9 2
192.9373 821.9 1
193.9089 800.4 1
199.8751 1602.2 2
206.9171 1464.2 1
206.9283 810 1
212.883 5687.8 7
214.8987 841.6 1
220.8962 118123.3 156
227.8702 16519.8 21
240.8777 11478.1 15
240.8893 10201.5 13
255.8651 17758.7 23
270.8885 10096.9 13
271.8603 3376.4 4
298.8835 1829.8 2
//
