ACCESSION: MSBNK-LCSB-LU046103
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 45; 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 9322
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9318
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 2871566.8125
MS$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$SPLASH: splash10-0f7d-2490000000-87f256b45d06c1c01892
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9943 CH4O2P+ 2 78.9943 -0.77
93.0101 C2H6O2P+ 2 93.01 0.81
93.0334 C6H5O+ 1 93.0335 -1.08
96.9605 CH3ClOP+ 2 96.9605 0.5
107.0491 C7H7O+ 1 107.0491 -0.21
112.9375 CH3ClPS+ 1 112.9376 -0.72
121.0284 C7H5O2+ 1 121.0284 0.14
124.9822 C3H6ClOS+ 2 124.9822 -0.67
142.9927 C2H8O3PS+ 2 142.9926 0.57
146.9763 C6H5Cl2+ 2 146.9763 0.17
155.0258 C8H8ClO+ 2 155.0258 -0.06
171.0209 C8H8ClO2+ 2 171.0207 0.72
174.9713 C7H5Cl2O+ 2 174.9712 0.66
216.9817 C9H7Cl2O2+ 2 216.9818 -0.4
220.9766 C8H7Cl2O3+ 1 220.9767 -0.25
221.9401 C7H5Cl2O2P+ 2 221.9399 1
236.9279 C7H4Cl2O3P+ 2 236.927 3.85
237.9349 C7H5Cl2O3P+ 2 237.9348 0.59
252.9584 C8H8Cl2O3P+ 2 252.9583 0.57
286.946 C8H10Cl2O3PS+ 1 286.946 0.04
300.9623 C9H12Cl2O3PS+ 1 300.9616 2.37
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
78.9943 17754.6 61
93.0101 4218.7 14
93.0334 1859.3 6
96.9605 147923.5 511
107.0491 1964.2 6
112.9375 8171.8 28
121.0284 3437.8 11
124.9822 3973.7 13
142.9927 174921.9 605
146.9763 3899.7 13
155.0258 10102.4 34
171.0209 14773 51
174.9713 59317.9 205
216.9817 5543.9 19
220.9766 49215.7 170
221.9401 8152.9 28
236.9279 3155.6 10
237.9349 288669.1 999
252.9584 231966.8 802
286.946 7922.7 27
300.9623 4495.5 15
//
