ACCESSION: MSBNK-Eawag-EQ00354006
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-01t9-6900000000-833912a651581f361e14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.19
  51.023 C4H3+ 1 51.0229 0.67
  53.0023 C3HO+ 1 53.0022 1.48
  53.0385 C4H5+ 1 53.0386 -1.62
  59.9665 COS+ 1 59.9664 0.62
  62.0185 C2H6S+ 1 62.0185 0.56
  62.9453 PS+ 1 62.9453 0.62
  62.9993 CH4OP+ 1 62.9994 -2.48
  65.0386 C5H5+ 1 65.0386 -0.36
  74.015 C6H2+ 1 74.0151 -1.75
  75.0229 C6H3+ 1 75.0229 -0.58
  77.0386 C6H5+ 1 77.0386 -0.3
  78.9943 CH4O2P+ 2 78.9943 -0.17
  86.9996 C4H4Cl+ 2 86.9996 0.35
  93.01 C2H6O2P+ 2 93.01 0.14
  93.0335 C6H5O+ 1 93.0335 0.38
  94.0412 C6H6O+ 1 94.0413 -0.95
  95.0491 C6H7O+ 1 95.0491 -0.74
  97.0047 CH6O3P+ 2 97.0049 -2.11
  108.057 C7H8O+ 1 108.057 0.58
  109.0107 C6H5S+ 1 109.0106 0.33
  110.9996 C6H4Cl+ 2 110.9996 0.4
  111.0441 C6H7O2+ 1 111.0441 0.45
  112.0074 C6H5Cl+ 2 112.0074 0.04
  121.0105 C7H5S+ 1 121.0106 -0.97
  124.9817 C2H6O2PS+ 2 124.9821 -3.18
  125.0152 C7H6Cl+ 2 125.0153 -0.39
  127.0155 C3H8ClO3+ 1 127.0156 -1.08
  129.0101 C6H6ClO+ 2 129.0102 -0.22
  137.0055 C7H5OS+ 1 137.0056 -0.34
  141.0103 C7H6ClO+ 2 141.0102 0.65
  143.9795 C6H5ClS+ 2 143.9795 -0.21
  146.9763 C6H5Cl2+ 2 146.9763 -0.2
  155.9794 C6H5OPS+ 2 155.9793 0.49
  174.9712 C7H5Cl2O+ 2 174.9712 -0.11
  218.9429 C7H5ClO2PS+ 2 218.9431 -0.71
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50.0151 63557.5 20
  51.023 380749.5 123
  53.0023 136805.3 44
  53.0385 76622.4 24
  59.9665 141515.7 45
  62.0185 281703.3 91
  62.9453 204646.5 66
  62.9993 71019 22
  65.0386 109464.4 35
  74.015 88917.6 28
  75.0229 1088988.9 352
  77.0386 54909.2 17
  78.9943 2312020 748
  86.9996 539210.7 174
  93.01 172801 55
  93.0335 169395.5 54
  94.0412 86344.6 27
  95.0491 224587.7 72
  97.0047 51138 16
  108.057 35068.6 11
  109.0107 430316 139
  110.9996 507799.1 164
  111.0441 272417.8 88
  112.0074 3086060.2 999
  121.0105 86149 27
  124.9817 64013.6 20
  125.0152 63909.4 20
  127.0155 122351.9 39
  129.0101 2303216 745
  137.0055 108849.2 35
  141.0103 51272.9 16
  143.9795 319163.4 103
  146.9763 1091794.8 353
  155.9794 78526.9 25
  174.9712 486416.2 157
  218.9429 130225.5 42
//
