ACCESSION: MSBNK-Eawag-EQ00354009
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0fi0-9000000000-b906e9b8c2e14eb66c63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.8
  51.023 C4H3+ 1 51.0229 0.67
  53.0386 C4H5+ 1 53.0386 -0.33
  59.9664 COS+ 1 59.9664 -0.9
  62.0151 C5H2+ 1 62.0151 -0.62
  62.9453 PS+ 1 62.9453 -0.16
  62.9995 CH4OP+ 2 62.9994 1.03
  63.023 C5H3+ 1 63.0229 1.52
  65.0387 C5H5+ 1 65.0386 1.16
  68.9793 C3HS+ 1 68.9793 -0.3
  72.984 C3H2Cl+ 2 72.984 0.51
  74.0151 C6H2+ 1 74.0151 -0.1
  75.0229 C6H3+ 1 75.0229 -0.18
  76.0308 C6H4+ 1 76.0308 0.28
  77.0386 C6H5+ 1 77.0386 -0.1
  84.984 C4H2Cl+ 2 84.984 0.48
  89.0386 C7H5+ 1 89.0386 -0.1
  95.0492 C6H7O+ 1 95.0491 0.31
  96.9838 C5H2Cl+ 2 96.984 -1.46
  112.0074 C6H5Cl+ 2 112.0074 0.11
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 654135.3 317
  51.023 1191291.9 577
  53.0386 294084.5 142
  59.9664 178097.9 86
  62.0151 132003.2 64
  62.9453 264026.8 128
  62.9995 87461.8 42
  63.023 179498.1 87
  65.0387 187550.2 90
  68.9793 85919.7 41
  72.984 224937.3 109
  74.0151 1866636.4 905
  75.0229 2059041.9 999
  76.0308 91101.9 44
  77.0386 400601.3 194
  84.984 354803.5 172
  89.0386 159173.4 77
  95.0492 891364.9 432
  96.9838 33324.7 16
  112.0074 185937.8 90
//
