ACCESSION: MSBNK-Eawag-EQ01133807
RECORD_TITLE: Chlorthiophos; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11338

CH$NAME: Chlorthiophos
CH$NAME: (2,5-dichloro-4-methylsulfanylphenoxy)-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅Cl₂O₃PS₂
CH$EXACT_MASS: 359.9577
CH$SMILES: CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)SC)Cl
CH$IUPAC: InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3
CH$LINK: CAS 21923-23-9
CH$LINK: CHEBI 82109
CH$LINK: KEGG C18970
CH$LINK: PUBCHEM CID:30859
CH$LINK: INCHIKEY JAZJVWLGNLCNDD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28629

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-389
AC$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 14.135 min

MS$FOCUSED_ION: BASE_PEAK 360.9648
MS$FOCUSED_ION: PRECURSOR_M/Z 360.965
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 3.11.0.1

PK$SPLASH: splash10-001l-3900000000-f60499d331eacece251d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -1.14
  64.9786 H2O2P+ 2 64.9787 -1.19
  65.0384 C5H5+ 1 65.0386 -2.26
  68.9793 C3HS+ 1 68.9793 -0.28
  75.0231 C6H3+ 1 75.0229 2.83
  78.9402 OPS+ 2 78.9402 -0.19
  78.9672 CH3S2+ 1 78.9671 1.37
  82.9448 ClHOP+ 2 82.9448 0.12
  89.0385 C7H5+ 1 89.0386 -0.95
  94.995 C5H3S+ 1 94.995 -0.42
  96.9506 H2O2PS+ 2 96.9508 -1.46
  96.9836 C4H2OP+ 2 96.9838 -1.48
  97.0105 C5H5S+ 1 97.0106 -1.47
  97.9917 C5H3Cl+ 2 97.9918 -0.83
  98.9842 CH4ClO3+ 1 98.9843 -1.74
  98.9995 C5H4Cl+ 2 98.9996 -0.79
  106.945 C3HCl2+ 2 106.945 -0.16
  106.9952 C6H3S+ 1 106.995 2.22
  108.0027 C6H4S+ 1 108.0028 -1.51
  109.0108 C6H5S+ 1 109.0106 1.41
  114.9946 C5H4ClO+ 2 114.9945 0.51
  121.0105 C7H5S+ 1 121.0106 -0.85
  122.9898 C6H3OS+ 1 122.9899 -1.01
  122.9998 C7H4Cl+ 2 122.9996 1.51
  123.9978 C6H4OS+ 1 123.9977 0.41
  125.9868 C6H3ClO+ 2 125.9867 1.13
  128.0025 C6H5ClO+ 2 128.0023 1.36
  128.9561 C5H2ClS+ 2 128.956 0.22
  129.9636 C4H3OPS+ 2 129.9637 -0.54
  130.9716 C4H4OPS+ 2 130.9715 0.52
  132.9605 C4H3ClOP+ 2 132.9605 0.46
  139.9752 C6H4S2+ 1 139.9749 2.02
  140.9564 C6H2ClS+ 2 140.956 2.94
  141.0102 C7H6ClO+ 2 141.0102 0.19
  141.9638 C6H3ClS+ 2 141.9639 -0.61
  142.9716 C5H4OPS+ 2 142.9715 0.65
  152.9825 C7H5S2+ 1 152.9827 -1.25
  154.9718 C7H4ClS+ 2 154.9717 0.81
  157.9588 C6H3ClOS+ 2 157.9588 0.21
  160.9555 C6H3Cl2O+ 2 160.9555 -0.19
  160.9825 C5H6O2PS+ 2 160.9821 2.48
  161.9632 C5H4ClO2P+ 2 161.9632 0.15
  172.9281 C6H2ClS2+ 2 172.9281 0.14
  173.9356 C5H3OPS2+ 2 173.9357 -0.94
  173.9902 C7H7ClOS+ 2 173.9901 0.91
  176.9325 C5H3ClOPS+ 2 176.9325 -0.14
  178.9487 C6H5Cl2S+ 2 178.9484 1.99
  186.9434 C7H4ClS2+ 2 186.9437 -2.09
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.0229 202817.1 138
  64.9786 303613 207
  65.0384 48472.4 33
  68.9793 82952 56
  75.0231 28663.1 19
  78.9402 319962.5 218
  78.9672 48093.9 32
  82.9448 198865.7 135
  89.0385 69258.6 47
  94.995 148909.8 101
  96.9506 319630.4 218
  96.9836 23234.1 15
  97.0105 77878.2 53
  97.9917 63880.1 43
  98.9842 110843.1 75
  98.9995 316124.1 215
  106.945 57211 39
  106.9952 54425.6 37
  108.0027 204106.2 139
  109.0108 98924 67
  114.9946 72982.9 49
  121.0105 181857.9 124
  122.9898 50541.5 34
  122.9998 170767.3 116
  123.9978 71334.8 48
  125.9868 66368.2 45
  128.0025 68010.2 46
  128.9561 264375 180
  129.9636 135581.7 92
  130.9716 251802.9 171
  132.9605 1464144.5 999
  139.9752 73230 49
  140.9564 51286.1 34
  141.0102 85053.3 58
  141.9638 1168525.8 797
  142.9716 189747.5 129
  152.9825 72805.9 49
  154.9718 151385.8 103
  157.9588 64598.8 44
  160.9555 48019.4 32
  160.9825 79558.9 54
  161.9632 346049.9 236
  172.9281 444605 303
  173.9356 31941.5 21
  173.9902 59205.9 40
  176.9325 285417 194
  178.9487 78179.3 53
  186.9434 343957.5 234
//