ACCESSION: MSBNK-LCSB-LU046104
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 461
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9291
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9287
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tolclofos-methyl
CH$NAME: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁Cl₂O₃PS
CH$EXACT_MASS: 299.9544
CH$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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.784 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 300.9616
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1748557.90625
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 2.99.2

PK$SPLASH: splash10-0udu-2590000000-37e80f168608fcea2b2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 0.27
  65.0385 C5H5+ 1 65.0386 -1.08
  78.9943 CH4O2P+ 2 78.9943 0
  79.0543 C6H7+ 1 79.0542 1.24
  91.0542 C7H7+ 1 91.0542 0.02
  93.01 C2H6O2P+ 2 93.01 0.56
  93.0336 C6H5O+ 1 93.0335 0.81
  107.0491 C7H7O+ 1 107.0491 -0.35
  108.0569 C7H8O+ 1 108.057 -1.02
  112.0076 C6H5Cl+ 2 112.0074 1.09
  112.9378 CH3ClPS+ 1 112.9376 1.37
  121.0284 C7H5O2+ 1 121.0284 -0.36
  129.0101 C6H6ClO+ 2 129.0102 -0.15
  139.0059 C4H9ClOP+ 2 139.0074 -10.77
  139.0387 C7H7O3+ 1 139.039 -1.72
  142.9928 C3H8ClO2S+ 2 142.9928 -0.24
  146.9764 C6H5Cl2+ 2 146.9763 0.79
  155.0259 C8H8ClO+ 2 155.0258 0.72
  157.0085 C4H10ClO2S+ 2 157.0085 0.33
  158.9763 C7H5Cl2+ 2 158.9763 0.19
  159.9796 Cl2H11O3P+ 1 159.9817 -13.5
  171.0211 C8H8ClO2+ 2 171.0207 1.88
  174.9714 C7H5Cl2O+ 2 174.9712 1.01
  186.9715 C8H5Cl2O+ 2 186.9712 1.46
  202.9661 C8H5Cl2O2+ 2 202.9661 0.01
  220.9767 C8H7Cl2O3+ 1 220.9767 0.23
  221.9402 C7H5Cl2O2P+ 2 221.9399 1.34
  236.9269 C7H4Cl2O3P+ 2 236.927 -0.21
  237.935 C7H5Cl2O3P+ 2 237.9348 0.85
  252.9584 C8H8Cl2O3P+ 2 252.9583 0.63
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  62.0185 6097.5 42
  65.0385 7804.1 54
  78.9943 36470.5 256
  79.0543 3410.1 23
  91.0542 5872.9 41
  93.01 11079.6 77
  93.0336 3629 25
  107.0491 4031.3 28
  108.0569 2222.6 15
  112.0076 1801.4 12
  112.9378 11164.2 78
  121.0284 4802.9 33
  129.0101 4981.1 35
  139.0059 7132.7 50
  139.0387 1711.5 12
  142.9928 81483.2 573
  146.9764 18579.5 130
  155.0259 3150.3 22
  157.0085 2586 18
  158.9763 4734 33
  159.9796 2710.9 19
  171.0211 4235.6 29
  174.9714 46373.2 326
  186.9715 8541 60
  202.9661 136584.2 960
  220.9767 19290.1 135
  221.9402 4112.4 28
  236.9269 8839.5 62
  237.935 142044.8 999
  252.9584 16924.8 119
//