ACCESSION: MSBNK-Eawag-EQ370708
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3707
CH$NAME: Fenthion-sulfoxide
CH$NAME: Mesulfenos
CH$NAME: O,O-Dimethyl O-[3-methyl-4-(methylsulfinyl)phenyl] phosphorothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O4PS2
CH$EXACT_MASS: 294.01494
CH$SMILES: CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C
CH$IUPAC: InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3
CH$LINK: CAS
3761-41-9
CH$LINK: PUBCHEM
CID:19577
CH$LINK: INCHIKEY
DLAPIMGBBDILHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
18444
CH$LINK: COMPTOX
DTXSID9058076
AC$INSTRUMENT: Q Exactive Plus 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 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 295.0216
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-016s-9300000000-c819bdd95436daba00d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
50.9995 H4OP+ 1 50.9994 0.83
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 0.74
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.93
55.0179 C3H3O+ 1 55.0178 0.71
57.9872 C2H2S+ 1 57.9872 0.65
58.995 C2H3S+ 1 58.995 0.38
59.9665 COS+ 1 59.9664 0.72
61.0075 C5H+ 1 61.0073 3.17
62.0151 C5H2+ 1 62.0151 0.46
62.0185 C2H6S+ 1 62.0185 0.76
62.9453 PS+ 1 62.9453 0.73
62.9631 O2P+ 1 62.963 1.55
62.9995 CH4OP+ 1 62.9994 0.83
63.023 C5H3+ 1 63.0229 0.69
63.9436 S2+ 1 63.9436 0.88
64.0308 C5H4+ 1 64.0308 0.44
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 0.73
67.0543 C5H7+ 1 67.0542 1.09
68.9794 C3HS+ 1 68.9793 0.47
69.9872 C3H2S+ 1 69.9872 0.82
70.9951 C3H3S+ 1 70.995 0.88
75.0229 C6H3+ 1 75.0229 -0.35
76.0307 C6H4+ 1 76.0308 -0.02
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 0.62
78.9944 CH4O2P+ 1 78.9943 0.48
79.0543 C6H7+ 1 79.0542 0.42
79.948 HOPS+ 1 79.948 -0.55
80.9736 H2O3P+ 1 80.9736 0.04
81.0101 CH6O2P+ 1 81.01 1.08
81.0335 C5H5O+ 1 81.0335 0.48
81.0698 C6H9+ 1 81.0699 -0.7
81.9872 C4H2S+ 1 81.9872 0.21
82.995 C4H3S+ 1 82.995 0.39
84.0029 C4H4S+ 1 84.0028 0.92
85.0108 C4H5S+ 1 85.0106 1.2
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.92
92.062 C7H8+ 1 92.0621 -0.24
92.9794 C5HS+ 1 92.9793 0.78
93.0101 C2H6O2P+ 1 93.01 1.26
94.0414 C6H6O+ 1 94.0413 0.68
94.9951 C5H3S+ 1 94.995 0.97
95.0492 C6H7O+ 1 95.0491 0.83
96.0028 C5H4S+ 1 96.0028 -0.03
97.005 CH6O3P+ 1 97.0049 1.27
97.0108 C5H5S+ 1 97.0106 1.06
98.0184 C5H6S+ 1 98.0185 -0.54
98.9841 H4O4P+ 1 98.9842 -0.82
100.9515 C3HS2+ 1 100.9514 1.3
102.0465 C8H6+ 1 102.0464 0.87
103.0543 C8H7+ 1 103.0542 1
105.0448 C6H5N2+ 1 105.0447 0.91
105.07 C8H9+ 1 105.0699 1.08
106.0416 C7H6O+ 1 106.0413 2.3
107.0046 C6H4P+ 1 107.0045 1
107.0493 C7H7O+ 1 107.0491 1.11
108.0029 C6H4S+ 1 108.0028 0.62
109.0108 C6H5S+ 1 109.0106 0.94
110.0186 C6H6S+ 1 110.0185 0.89
111.0205 C2H8O3P+ 1 111.0206 -0.7
111.0267 C6H7S+ 1 111.0263 3.17
112.9999 CH6O4P+ 1 112.9998 1.05
120.003 C7H4S+ 1 120.0028 1.73
121.0108 C7H5S+ 1 121.0106 0.85
122.0186 C7H6S+ 1 122.0185 0.8
123.0264 C7H7S+ 1 123.0263 0.99
125.0055 C6H5OS+ 1 125.0056 -0.34
127.0156 C2H8O4P+ 1 127.0155 1.4
134.0186 C8H6S+ 1 134.0185 0.8
135.0264 C8H7S+ 1 135.0263 0.91
137.0057 C7H5OS+ 1 137.0056 1.3
138.9764 C6H4PS+ 1 138.9766 -1.11
139.9747 C6H4S2+ 1 139.9749 -1.1
140.9827 C6H5S2+ 1 140.9827 -0.34
142.9928 C2H8O3PS+ 1 142.9926 1.06
150.9673 C7H3S2+ 1 150.9671 1.27
152.9829 C7H5S2+ 1 152.9827 1.06
154.9714 C6H4OPS+ 1 154.9715 -0.7
168.9872 C7H6OPS+ 1 168.9871 0.36
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0152 373348.7 203
50.9995 31344.5 17
51.023 562119.4 306
52.0308 60939.6 33
53.0023 58883.4 32
53.0386 379554.6 207
53.9975 13127.3 7
55.0179 46084.7 25
57.9872 111950.6 61
58.995 47328.9 25
59.9665 160829.6 87
61.0075 10446.9 5
62.0151 64856 35
62.0185 103441.3 56
62.9453 315678.3 172
62.9631 26525.5 14
62.9995 324271.1 176
63.023 338178.8 184
63.9436 41021.4 22
64.0308 71124.6 38
65.0386 1831440 999
66.0464 935945.1 510
67.0543 28557.5 15
68.9794 790500.7 431
69.9872 87575.4 47
70.9951 140843.9 76
75.0229 40105.5 21
76.0307 83364.2 45
77.0386 538931.9 293
78.0464 1051823.6 573
78.9944 1659161.5 905
79.0543 246282.5 134
79.948 16472 8
80.9736 6600.3 3
81.0101 43053 23
81.0335 44663.5 24
81.0698 7812 4
81.9872 162698.8 88
82.995 26408.9 14
84.0029 161082.2 87
85.0108 31938.6 17
89.0386 487843.9 266
90.0465 41421.5 22
91.0543 989483.6 539
92.062 12232.5 6
92.9794 35726.2 19
93.0101 150827.4 82
94.0414 141279.2 77
94.9951 119051 64
95.0492 1076430.4 587
96.0028 66492.8 36
97.005 89639.5 48
97.0108 965546.1 526
98.0184 7052.7 3
98.9841 65475.5 35
100.9515 11488.8 6
102.0465 16362.5 8
103.0543 110567 60
105.0448 607131 331
105.07 34967.5 19
106.0416 10744.2 5
107.0046 9573.3 5
107.0493 51046.3 27
108.0029 415050.3 226
109.0108 883371.6 481
110.0186 408752.9 222
111.0205 16217.4 8
111.0267 8529.1 4
112.9999 30847.3 16
120.003 33326 18
121.0108 1579825.5 861
122.0186 141558.5 77
123.0264 27962.4 15
125.0055 9421.5 5
127.0156 171377.5 93
134.0186 106722.6 58
135.0264 128226.5 69
137.0057 89358.1 48
138.9764 7572 4
139.9747 13321.7 7
140.9827 42865.3 23
142.9928 34667.9 18
150.9673 14566.2 7
152.9829 524738.5 286
154.9714 40179.4 21
168.9872 128127.9 69
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