ACCESSION: MSBNK-Eawag-EQ00354005
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3540
CH$NAME: Tolclofos-methyl
CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11Cl2O3PS
CH$EXACT_MASS: 299.9543572
CH$SMILES: COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl
CH$IUPAC: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3
CH$LINK: CAS 6292-65-5
CH$LINK: CHEBI 81731
CH$LINK: KEGG C18407
CH$LINK: PUBCHEM CID:91664
CH$LINK: INCHIKEY OBZIQQJJIKNWNO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82767
AC$INSTRUMENT: Q Exactive Plus
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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
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 12.151 min
MS$FOCUSED_ION: BASE_PEAK 300.9617
MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57974677.45
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00ba-3900000000-2f9cf9942a6c9768f5b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.82
  59.9664 COS+ 1 59.9664 -0.08
  62.0184 C2H6S+ 1 62.0185 -0.48
  62.9453 PS+ 1 62.9453 -0.41
  65.0388 C5H5+ 1 65.0386 3.51
  75.023 C6H3+ 1 75.0229 0.84
  78.9943 CH4O2P+ 2 78.9943 -0.17
  86.9996 C4H4Cl+ 2 86.9996 0.53
  93.0336 C6H5O+ 1 93.0335 1.04
  94.0413 C6H6O+ 1 94.0413 0.18
  95.0491 C6H7O+ 1 95.0491 -0.42
  96.9605 CH3ClOP+ 2 96.9605 0.43
  108.0571 C7H8O+ 1 108.057 1.36
  109.0107 C6H5S+ 1 109.0106 0.68
  111.044 C6H7O2+ 1 111.0441 -0.44
  112.0074 C6H5Cl+ 2 112.0074 0.11
  121.0106 C7H5S+ 1 121.0106 -0.02
  125.0154 C7H6Cl+ 2 125.0153 0.77
  127.0154 C3H8ClO3+ 1 127.0156 -1.62
  129.0102 C6H6ClO+ 2 129.0102 -0.1
  137.0055 C7H5OS+ 1 137.0056 -0.12
  141.01 C6H6O2P+ 2 141.01 0.07
  142.9927 C2H8O3PS+ 2 142.9926 0.6
  143.9796 C6H5ClS+ 2 143.9795 0.75
  146.9763 C6H5Cl2+ 2 146.9763 0.11
  154.972 C7H4ClS+ 2 154.9717 1.9
  155.9794 C6H5OPS+ 2 155.9793 0.39
  174.9712 C7H5Cl2O+ 2 174.9712 -0.11
  218.9431 C7H5ClO2PS+ 2 218.9431 0.13
  236.954 C8H7Cl2O2S+ 2 236.9538 0.59
  253.9123 C7H5Cl2O2PS+ 1 253.9119 1.27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.023 216953.4 76
  59.9664 99243.1 34
  62.0184 319489.4 112
  62.9453 171886.3 60
  65.0388 28442.3 10
  75.023 222801.6 78
  78.9943 2839477.8 999
  86.9996 465732.3 163
  93.0336 170421.8 59
  94.0413 80882.5 28
  95.0491 72526.2 25
  96.9605 341744.7 120
  108.0571 42500.5 14
  109.0107 167811.9 59
  111.044 205228.2 72
  112.0074 1436910.4 505
  121.0106 37152 13
  125.0154 43981.8 15
  127.0154 269478.5 94
  129.0102 1879237.6 661
  137.0055 75652.2 26
  141.01 94901.1 33
  142.9927 1840733.8 647
  143.9796 467610.3 164
  146.9763 2251432.8 792
  154.972 59045.7 20
  155.9794 141245.6 49
  174.9712 2367410.8 832
  218.9431 339671.3 119
  236.954 40869.2 14
  253.9123 92855.4 32
//
