ACCESSION: MSBNK-Eawag-EQ370108
RECORD_TITLE: Chlorthal-dimethyl; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-cc091f6a1ffcf0bcef0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.62
53.0022 C3HO+ 1 53.0022 0.92
53.0387 C4H5+ 1 53.0386 1.57
55.0543 C4H7+ 1 55.0542 0.79
62.9631 CClO+ 1 62.9632 -1.41
65.0387 C5H5+ 1 65.0386 1.13
67.0543 C5H7+ 1 67.0542 0.94
72.984 C3H2Cl+ 1 72.984 1.04
74.0153 C6H2+ 1 74.0151 2.28
79.0543 C6H7+ 1 79.0542 0.67
80.9737 CH2ClO2+ 1 80.9738 -1.65
82.945 CHCl2+ 1 82.945 0.7
86.9632 C3ClO+ 1 86.9632 0.01
91.0544 C7H7+ 1 91.0542 1.68
94.9684 C5Cl+ 1 94.9683 1.33
95.0493 C6H7O+ 1 95.0491 1.56
95.9762 C5HCl+ 1 95.9761 0.74
96.9841 C5H2Cl+ 1 96.984 1.81
98.9843 CH4ClO3+ 1 98.9843 -0.89
105.0449 C6H5N2+ 1 105.0447 1.38
105.9371 C3Cl2+ 1 105.9372 -0.44
106.9451 C3HCl2+ 1 106.945 1.01
107.9762 C6HCl+ 1 107.9761 0.66
108.984 C6H2Cl+ 1 108.984 0.6
110.9632 C5ClO+ 1 110.9632 0.01
115.0543 C9H7+ 1 115.0542 0.38
117.9373 C4Cl2+ 1 117.9372 1.38
129.9373 C5Cl2+ 1 129.9372 1.33
130.9452 C5HCl2+ 1 130.945 1.36
140.9061 C3Cl3+ 1 140.906 0.93
141.9373 C6Cl2+ 1 141.9372 1.29
142.9451 C6HCl2+ 1 142.945 0.62
144.9608 C6H3Cl2+ 1 144.9606 1.09
156.9612 C7H3Cl2+ 1 156.9606 3.68
164.9062 C5Cl3+ 1 164.906 1.34
176.9062 C6Cl3+ 1 176.906 0.96
177.9139 C6HCl3+ 1 177.9138 0.59
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0231 576.9 1
53.0022 2087 3
53.0387 634.6 1
55.0543 1503.5 2
62.9631 5796.2 10
65.0387 2254.4 4
67.0543 770.5 1
72.984 3020 5
74.0153 2496.8 4
79.0543 873.5 1
80.9737 2434.1 4
82.945 4459.6 8
86.9632 1794.7 3
91.0544 2812.1 5
94.9684 4282.2 7
95.0493 2508.2 4
95.9762 2637.7 4
96.9841 790.5 1
98.9843 547834.8 999
105.0449 592.8 1
105.9371 593.5 1
106.9451 3836.5 6
107.9762 6895 12
108.984 3067.6 5
110.9632 2048.7 3
115.0543 1671.1 3
117.9373 1566 2
129.9373 78302.6 142
130.9452 5058.4 9
140.9061 2254 4
141.9373 29713.7 54
142.9451 7689.9 14
144.9608 628.5 1
156.9612 1435 2
164.9062 53142.8 96
176.9062 1479.2 2
177.9139 1746.5 3
//
