ACCESSION: MSBNK-Eawag-EQ00354007
RECORD_TITLE: Tolclofos-methyl; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-01t9-9400000000-b40d41936d7f9a085ee0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.03
51.023 C4H3+ 1 51.0229 0.52
53.0023 C3HO+ 1 53.0022 1.48
53.0386 C4H5+ 1 53.0386 -0.11
59.9665 COS+ 1 59.9664 0.94
62.0185 C2H6S+ 1 62.0185 0.38
62.9453 PS+ 1 62.9453 -0.1
62.9995 CH4OP+ 2 62.9994 1.21
65.0386 C5H5+ 1 65.0386 -0.01
72.9839 C3H2Cl+ 2 72.984 -0.44
74.0151 C6H2+ 1 74.0151 0.21
75.0229 C6H3+ 1 75.0229 -0.18
76.0308 C6H4+ 1 76.0308 0.98
77.0385 C6H5+ 1 77.0386 -0.6
78.9943 CH4O2P+ 2 78.9943 0.02
84.9839 C4H2Cl+ 2 84.984 -0.42
86.9996 C4H4Cl+ 2 86.9996 0.26
89.0386 C7H5+ 1 89.0386 -0.27
93.01 C2H6O2P+ 2 93.01 0.38
93.0336 C6H5O+ 1 93.0335 1.61
94.0415 C6H6O+ 1 94.0413 1.97
95.0492 C6H7O+ 1 95.0491 0.39
96.9605 CH3ClOP+ 2 96.9605 0.04
109.0107 C6H5S+ 1 109.0106 0.61
110.9997 C6H4Cl+ 2 110.9996 0.61
111.0439 C6H7O2+ 1 111.0441 -1.2
112.0075 C6H5Cl+ 2 112.0074 0.24
121.0106 C7H5S+ 1 121.0106 -0.47
129.0102 C6H6ClO+ 2 129.0102 0.13
146.9766 C6H5Cl2+ 2 146.9763 2.08
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 117051.2 39
51.023 340950.6 114
53.0023 190224.4 63
53.0386 255583.5 85
59.9665 104442.9 35
62.0185 82457.5 27
62.9453 179941.4 60
62.9995 132017.6 44
65.0386 218564.1 73
72.9839 64900.1 21
74.0151 362021.3 121
75.0229 2969302.8 999
76.0308 36997.1 12
77.0385 188808.4 63
78.9943 567562.2 190
84.9839 217854.3 73
86.9996 183049.6 61
89.0386 120765.1 40
93.01 83705.4 28
93.0336 47302.4 15
94.0415 30042.3 10
95.0492 875152.8 294
96.9605 55710.9 18
109.0107 368415.9 123
110.9997 421370.3 141
111.0439 43574 14
112.0075 2427983.2 816
121.0106 89036.7 29
129.0102 688749.1 231
146.9766 36900.9 12
//
