ACCESSION: MSBNK-Eawag-EQ00354002
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-000f-0951000000-dfe043cd47bc000054a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9944 CH4O2P+ 2 78.9943 0.6
  124.9821 C2H6O2PS+ 2 124.9821 0.36
  127.0155 C3H8ClO3+ 1 127.0156 -1.08
  142.9927 C2H8O3PS+ 2 142.9926 0.28
  174.9712 C7H5Cl2O+ 2 174.9712 0.07
  186.9979 C8H8ClOS+ 2 186.9979 0.3
  236.9096 C7H4Cl2OPS+ 1 236.9092 1.48
  236.9538 C8H7Cl2O2S+ 2 236.9538 -0.24
  253.9114 C7H5Cl2O2PS+ 1 253.9119 -2.03
  268.9355 C8H8Cl2O2PS+ 1 268.9354 0.41
  286.946 C8H10Cl2O3PS+ 1 286.946 0.04
  300.9615 C9H12Cl2O3PS+ 1 300.9616 -0.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.9944 234378.3 25
  124.9821 1751825.9 194
  127.0155 1345321.2 149
  142.9927 9017984 999
  174.9712 1801134.9 199
  186.9979 358363.3 39
  236.9096 106840.4 11
  236.9538 90391.2 10
  253.9114 351603.7 38
  268.9355 632249 70
  286.946 8184442.5 906
  300.9615 1707805.1 189
//
