ACCESSION: MSBNK-Eawag-EQ00354004
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-00fu-2900000000-8a5ab29bfbf0c8a005d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.24
  62.0185 C2H6S+ 1 62.0185 -0.3
  62.9453 PS+ 1 62.9453 0.44
  78.9943 CH4O2P+ 2 78.9943 -0.17
  86.9996 C4H4Cl+ 2 86.9996 -0.09
  112.0074 C6H5Cl+ 2 112.0074 -0.37
  127.0155 C3H8ClO3+ 1 127.0156 -1.08
  129.0102 C6H6ClO+ 2 129.0102 -0.1
  141.0099 C6H6O2P+ 2 141.01 -0.47
  142.9927 C2H8O3PS+ 2 142.9926 0.39
  143.9797 C6H5ClS+ 2 143.9795 1.28
  146.9763 C6H5Cl2+ 2 146.9763 0.01
  174.9712 C7H5Cl2O+ 2 174.9712 -0.19
  186.998 C8H8ClOS+ 2 186.9979 0.79
  190.9488 C7H5Cl2S+ 2 190.9484 2.19
  218.9432 C8H5Cl2OS+ 2 218.9433 -0.12
  253.9119 C7H5Cl2O2PS+ 1 253.9119 -0.11
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.023 77122.5 13
  62.0185 322646.2 57
  62.9453 86396.6 15
  78.9943 2383132.2 427
  86.9996 133699.6 23
  112.0074 282644.5 50
  127.0155 534533.4 95
  129.0102 571875.9 102
  141.0099 136042.1 24
  142.9927 3609042.8 647
  143.9797 233733.7 41
  146.9763 1671358.2 299
  174.9712 5568861.5 999
  186.998 88943.3 15
  190.9488 104098 18
  218.9432 323265.9 57
  253.9119 599853.4 107
//
