ACCESSION: MSBNK-Eawag-EQ370109
RECORD_TITLE: Chlorthal-dimethyl; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0002-9200000000-550bdd777ae4f6eace73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.44
53.0023 C3HO+ 1 53.0022 1.49
62.9631 CClO+ 1 62.9632 -1.25
64.9787 CH2ClO+ 1 64.9789 -2.6
65.0386 C5H5+ 1 65.0386 0.36
70.9683 C3Cl+ 1 70.9683 0.36
72.984 C3H2Cl+ 1 72.984 0.9
74.0152 C6H2+ 1 74.0151 0.79
75.023 C6H3+ 1 75.0229 0.98
80.9737 CH2ClO2+ 1 80.9738 -0.54
82.9451 CHCl2+ 1 82.945 0.94
83.9762 C4HCl+ 1 83.9761 1.44
86.9634 C3ClO+ 1 86.9632 1.51
87.0232 C7H3+ 1 87.0229 2.68
91.0543 C7H7+ 1 91.0542 0.7
94.9684 C5Cl+ 1 94.9683 1.01
95.9762 C5HCl+ 1 95.9761 0.43
96.984 C5H2Cl+ 1 96.984 0.58
98.9843 CH4ClO3+ 1 98.9843 -0.79
105.9372 C3Cl2+ 1 105.9372 0.6
106.9451 C3HCl2+ 1 106.945 1.57
107.9762 C6HCl+ 1 107.9761 0.75
108.984 C6H2Cl+ 1 108.984 0.79
110.9634 C5ClO+ 1 110.9632 1.45
112.9999 C2H6ClO3+ 1 113 -0.51
115.0543 C9H7+ 1 115.0542 0.64
117.9375 C4Cl2+ 1 117.9372 2.66
122.9633 C6ClO+ 1 122.9632 0.99
129.9373 C5Cl2+ 1 129.9372 1.41
130.9452 C5HCl2+ 1 130.945 1.82
140.906 C3Cl3+ 1 140.906 0.15
141.9373 C6Cl2+ 1 141.9372 1.29
142.9451 C6HCl2+ 1 142.945 0.83
156.9607 C7H3Cl2+ 1 156.9606 0.37
164.9062 C5Cl3+ 1 164.906 1.4
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
51.023 1771.2 4
53.0023 2320.9 5
62.9631 8443.3 19
64.9787 1479.6 3
65.0386 1657 3
70.9683 489.3 1
72.984 2906.5 6
74.0152 4224.1 9
75.023 1340.9 3
80.9737 2832.2 6
82.9451 2573.5 5
83.9762 2184.8 4
86.9634 1445.3 3
87.0232 655.8 1
91.0543 584.4 1
94.9684 21686 49
95.9762 4705.4 10
96.984 3124.7 7
98.9843 436803.4 999
105.9372 781.4 1
106.9451 2463.8 5
107.9762 13388.4 30
108.984 747 1
110.9634 1910.4 4
112.9999 440.9 1
115.0543 1433.7 3
117.9375 2765.7 6
122.9633 1742.6 3
129.9373 76896.2 175
130.9452 3113.3 7
140.906 2113.1 4
141.9373 30835 70
142.9451 2724 6
156.9607 449.1 1
164.9062 11409.8 26
//
