ACCESSION: MSBNK-Eawag-EQ00354003
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-00dl-0910000000-ed7959a346985e0cac82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 0.07
  78.9943 CH4O2P+ 2 78.9943 -0.36
  96.9605 CH3ClOP+ 2 96.9605 0.67
  124.9821 C2H6O2PS+ 2 124.9821 0.36
  127.0155 C3H8ClO3+ 1 127.0156 -1.38
  141.0102 C7H6ClO+ 2 141.0102 0.44
  142.9927 C2H8O3PS+ 2 142.9926 0.28
  146.9764 C6H5Cl2+ 2 146.9763 0.84
  174.9712 C7H5Cl2O+ 2 174.9712 -0.11
  190.9484 C7H5Cl2S+ 2 190.9484 0.03
  236.9099 C7H4Cl2OPS+ 1 236.9092 2.77
  253.912 C7H5Cl2O2PS+ 1 253.9119 0.07
  268.9356 C8H8Cl2O2PS+ 1 268.9354 0.53
  286.946 C8H10Cl2O3PS+ 1 286.946 -0.07
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  62.0185 202095.7 25
  78.9943 1286534.6 163
  96.9605 208844.7 26
  124.9821 1328466.6 168
  127.0155 1203424.2 153
  141.0102 179824.9 22
  142.9927 7256074.5 922
  146.9764 343535.2 43
  174.9712 7855723 999
  190.9484 339335.4 43
  236.9099 131701.3 16
  253.912 1380230.5 175
  268.9356 357549.9 45
  286.946 1460928.8 185
//
