ACCESSION: MSBNK-LCSB-LU046105
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 75; 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 9271
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9267
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1577992.6875
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$SPLASH: splash10-0f6t-9570000000-bd6f6cf84fd4bca2ab5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.32
  53.0386 C4H5+ 1 53.0386 1.37
  62.0185 C2H6S+ 1 62.0185 0.71
  65.0386 C5H5+ 1 65.0386 0.57
  75.0229 C6H3+ 1 75.0229 0.01
  76.9609 CH2PS+ 1 76.9609 0.14
  77.0386 C6H5+ 1 77.0386 -0.23
  78.9944 CH4O2P+ 2 78.9943 0.39
  79.0542 C6H7+ 1 79.0542 0.28
  86.9998 C4H4Cl+ 2 86.9996 1.69
  91.0543 C7H7+ 1 91.0542 0.52
  93.0101 C3H6ClO+ 2 93.0102 -0.6
  93.0335 C6H5O+ 1 93.0335 0.4
  95.0494 C6H7O+ 1 95.0491 2.59
  96.9605 CH3ClOP+ 2 96.9605 0.9
  107.0492 C7H7O+ 1 107.0491 0.36
  108.0571 C7H8O+ 1 108.057 1.03
  110.9996 C6H4Cl+ 2 110.9996 -0.44
  112.0075 C6H5Cl+ 2 112.0074 0.28
  112.9378 CH3ClPS+ 1 112.9376 1.98
  117.0698 C9H9+ 1 117.0699 -0.34
  121.0285 C7H5O2+ 1 121.0284 1.02
  128.0024 C6H5ClO+ 2 128.0023 0.19
  129.0102 C6H6ClO+ 2 129.0102 0.33
  139.0059 C4H9ClOP+ 2 139.0074 -10.99
  139.0391 C7H7O3+ 1 139.039 0.91
  141.0104 C7H6ClO+ 2 141.0102 1.82
  142.9927 C2H8O3PS+ 2 142.9926 0.46
  146.9764 C6H5Cl2+ 2 146.9763 0.48
  157.0085 C4H10ClO2S+ 2 157.0085 0.14
  158.9766 C7H5Cl2+ 2 158.9763 1.82
  174.9713 C7H5Cl2O+ 2 174.9712 0.83
  202.9661 C8H5Cl2O2+ 2 202.9661 -0.14
  216.9819 C9H7Cl2O2+ 4 216.9818 0.86
  220.9769 C8H7Cl2O3+ 2 220.9767 0.99
  236.9271 C7H4Cl2O3P+ 2 236.927 0.37
  237.9348 C7H5Cl2O3P+ 2 237.9348 0.14
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  51.023 4729.2 16
  53.0386 3794.2 13
  62.0185 6493 23
  65.0386 21901.9 78
  75.0229 3268.1 11
  76.9609 8583.8 30
  77.0386 3197.4 11
  78.9944 63676.4 226
  79.0542 6556.7 23
  86.9998 6304.6 22
  91.0543 9725.6 34
  93.0101 10049.3 35
  93.0335 10439.5 37
  95.0494 4227.7 15
  96.9605 252395.4 899
  107.0492 3521.2 12
  108.0571 4775 17
  110.9996 3980.8 14
  112.0075 24401 86
  112.9378 4156.5 14
  117.0698 2881.1 10
  121.0285 4335.5 15
  128.0024 3751.5 13
  129.0102 16999.4 60
  139.0059 39959.2 142
  139.0391 2700.5 9
  141.0104 4591.9 16
  142.9927 56841.9 202
  146.9764 30215.5 107
  157.0085 3049.9 10
  158.9766 2614.2 9
  174.9713 33348.6 118
  202.9661 280342.1 999
  216.9819 4058.2 14
  220.9769 5241.6 18
  236.9271 24969.5 88
  237.9348 40583.7 144
//