ACCESSION: MSBNK-LCSB-LU046106
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 90; 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 9241
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9237
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2317917.375
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$SPLASH: splash10-0udj-9460000000-b633e85330a4161bcb9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.72
  53.0387 C4H5+ 1 53.0386 1.66
  62.0185 C2H6S+ 1 62.0185 -0.28
  65.0386 C5H5+ 1 65.0386 -0.26
  75.0229 C6H3+ 1 75.0229 0.11
  76.961 CH2PS+ 1 76.9609 1.33
  77.0386 C6H5+ 1 77.0386 0.66
  78.9943 CH4O2P+ 2 78.9943 -0.29
  79.0543 C6H7+ 1 79.0542 0.57
  86.9997 C4H4Cl+ 2 86.9996 0.63
  91.0543 C7H7+ 1 91.0542 1.27
  93.0101 C3H6ClO+ 2 93.0102 -0.51
  93.0336 C6H5O+ 1 93.0335 1.38
  95.0492 C6H7O+ 1 95.0491 0.42
  96.9605 CH3ClOP+ 2 96.9605 0.58
  107.0494 C7H7O+ 1 107.0491 2.21
  108.0572 C7H8O+ 1 108.057 2.37
  110.9998 C6H4Cl+ 2 110.9996 1.62
  112.0074 C6H5Cl+ 2 112.0074 -0.06
  117.07 C9H9+ 1 117.0699 0.9
  128.0024 C6H5ClO+ 2 128.0023 0.54
  139.0059 C4H9ClOP+ 2 139.0074 -11.1
  141.0106 C7H6ClO+ 2 141.0102 2.9
  142.9924 C2H8O3PS+ 2 142.9926 -1.88
  146.9765 C6H5Cl2+ 2 146.9763 1.52
  158.9763 C7H5Cl2+ 2 158.9763 0.19
  159.9795 Cl2H11O3P+ 1 159.9817 -13.69
  174.9714 C7H5Cl2O+ 2 174.9712 1.35
  186.9714 C8H5Cl2O+ 2 186.9712 0.97
  202.966 C8H5Cl2O2+ 2 202.9661 -0.36
  216.9817 C9H7Cl2O2+ 3 216.9818 -0.26
  236.9272 C7H4Cl2O3P+ 2 236.927 0.83
  237.9354 C7H5Cl2O3P+ 2 237.9348 2.45
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.023 3781.6 28
  53.0387 3782.4 28
  62.0185 2141.2 15
  65.0386 19866.2 148
  75.0229 7966.4 59
  76.961 6504.8 48
  77.0386 4397.1 32
  78.9943 43170.9 321
  79.0543 3804.1 28
  86.9997 6376.8 47
  91.0543 9369 69
  93.0101 4900.2 36
  93.0336 8350.6 62
  95.0492 9023.4 67
  96.9605 103015.2 767
  107.0494 1937.3 14
  108.0572 4042.8 30
  110.9998 6297.2 46
  112.0074 32390 241
  117.07 2523.9 18
  128.0024 4049.2 30
  139.0059 29118.6 216
  141.0106 2064.7 15
  142.9924 8059.2 60
  146.9765 7154.1 53
  158.9763 2682.6 19
  159.9795 2157.8 16
  174.9714 4643.6 34
  186.9714 3255.1 24
  202.966 134094.2 999
  216.9817 1731.5 12
  236.9272 21909.6 163
  237.9354 3742.7 27
//