ACCESSION: MSBNK-Eawag-EQ00354008
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-004i-9100000000-a530dc6a6421df4e2e08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.52
  53.0022 C3HO+ 1 53.0022 -0.75
  53.0386 C4H5+ 1 53.0386 0.75
  59.9664 COS+ 1 59.9664 -0.01
  62.9453 PS+ 1 62.9453 0.2
  62.9995 CH4OP+ 2 62.9994 0.49
  63.0229 C5H3+ 1 63.0229 0.13
  65.0386 C5H5+ 1 65.0386 0.34
  68.9793 C3HS+ 1 68.9793 -0.52
  72.9839 C3H2Cl+ 2 72.984 -0.23
  74.0151 C6H2+ 1 74.0151 -0.1
  75.0229 C6H3+ 1 75.0229 -0.18
  76.0307 C6H4+ 1 76.0308 -0.83
  77.0385 C6H5+ 1 77.0386 -0.6
  78.9943 CH4O2P+ 2 78.9943 -0.36
  84.984 C4H2Cl+ 2 84.984 0.48
  86.9997 C4H4Cl+ 2 86.9996 1.58
  89.0385 C7H5+ 1 89.0386 -0.7
  95.0492 C6H7O+ 1 95.0491 0.31
  109.0106 C6H5S+ 1 109.0106 -0.02
  110.9996 C6H4Cl+ 2 110.9996 0.13
  112.0075 C6H5Cl+ 2 112.0074 0.24
  121.0106 C7H5S+ 1 121.0106 -0.34
  129.0104 C6H6ClO+ 2 129.0102 1.79
  154.9719 C7H4ClS+ 2 154.9717 1.6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  50.0151 360921.1 109
  51.023 770697 234
  53.0022 87770.2 26
  53.0386 405761 123
  59.9664 136888.9 41
  62.9453 206819.2 62
  62.9995 131897.7 40
  63.0229 97478.5 29
  65.0386 305350 92
  68.9793 56522.5 17
  72.9839 144021 43
  74.0151 1148332.2 349
  75.0229 3281352.5 999
  76.0307 105819.2 32
  77.0385 455944.8 138
  78.9943 203812.2 62
  84.984 399449.5 121
  86.9997 58403.1 17
  89.0385 155754.2 47
  95.0492 1379766.8 420
  109.0106 140788 42
  110.9996 162569 49
  112.0075 913967.1 278
  121.0106 51782.4 15
  129.0104 127791.1 38
  154.9719 36056.9 10
//
