ACCESSION: MSBNK-Eawag-EQ359905
RECORD_TITLE: Fenthion-sulfone; LC-ESI-QFT; MS2; CE: 75; 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 3599
CH$NAME: Fenthion-sulfone
CH$NAME: Fenthione sulphone
CH$NAME: O,O-Dimethyl O-[3-methyl-4-(methylsulfonyl)phenyl] phosphorothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O5PS2
CH$EXACT_MASS: 310.00985
CH$SMILES: CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C
CH$IUPAC: InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3
CH$LINK: CAS
3761-42-0
CH$LINK: PUBCHEM
CID:19578
CH$LINK: INCHIKEY
ZDHYERRNXRANLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
18445
CH$LINK: COMPTOX
DTXSID6041975
AC$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 75 (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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 311.0163
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0171
MS$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: splash10-004i-5900000000-99864d0a93dad6aebe69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 -0.48
58.995 C2H3S+ 1 58.995 -0.3
59.9664 COS+ 1 59.9664 -0.78
61.0106 C2H5S+ 1 61.0106 -0.62
62.0184 C2H6S+ 1 62.0185 -0.53
62.9452 PS+ 1 62.9453 -0.86
62.9899 CH3OS+ 1 62.9899 -0.83
62.9994 CH4OP+ 1 62.9994 -0.92
63.0228 C5H3+ 1 63.0229 -1.69
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.63
67.0542 C5H7+ 1 67.0542 -0.55
68.9792 C3HS+ 1 68.9793 -1.56
70.995 C3H3S+ 1 70.995 -0.39
73.0105 C3H5S+ 1 73.0106 -1.34
74.9897 C2H3OS+ 1 74.9899 -2.7
77.0385 C6H5+ 1 77.0386 -1.38
78.0134 C2H6OS+ 1 78.0134 -0.35
78.0464 C6H6+ 1 78.0464 -0.66
78.9943 CH4O2P+ 1 78.9943 -0.92
79.0542 C6H7+ 1 79.0542 -0.97
80.0619 C6H8+ 1 80.0621 -1.27
81.0099 CH6O2P+ 1 81.01 -0.77
81.0334 C5H5O+ 1 81.0335 -1.37
84.0028 C4H4S+ 1 84.0028 -0.15
85.0105 C4H5S+ 1 85.0106 -1.97
89.0385 C7H5+ 1 89.0386 -0.86
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.29
92.062 C7H8+ 1 92.0621 -0.78
93.01 C2H6O2P+ 1 93.01 -0.03
93.0335 C6H5O+ 1 93.0335 0.09
93.0699 C7H9+ 1 93.0699 -0.07
94.0413 C6H6O+ 1 94.0413 -0.39
94.9714 CH4OPS+ 1 94.9715 -0.72
95.0491 C6H7O+ 1 95.0491 -0.54
97.0049 CH6O3P+ 1 97.0049 0.13
97.0106 C5H5S+ 1 97.0106 -0.59
98.0185 C5H6S+ 1 98.0185 -0.23
98.9841 H4O4P+ 1 98.9842 -1.13
99.0263 C5H7S+ 1 99.0263 0.12
103.0542 C8H7+ 1 103.0542 -0.65
104.062 C8H8+ 1 104.0621 -0.88
105.0334 C7H5O+ 1 105.0335 -0.49
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 -0.25
106.0412 C7H6O+ 1 106.0413 -0.91
107.0044 C6H4P+ 1 107.0045 -0.68
107.0491 C7H7O+ 1 107.0491 -0.67
108.0027 C6H4S+ 1 108.0028 -1.23
108.0568 C7H8O+ 1 108.057 -1.08
109.005 C2H6O3P+ 1 109.0049 0.49
109.0106 C6H5S+ 1 109.0106 -0.53
109.0647 C7H9O+ 1 109.0648 -0.93
110.0184 C6H6S+ 1 110.0185 -0.3
111.0262 C6H7S+ 1 111.0263 -0.52
112.9996 CH6O4P+ 1 112.9998 -1.96
113.0149 C5H6OP+ 1 113.0151 -1.75
119.0492 C8H7O+ 1 119.0491 0.66
119.0603 C7H7N2+ 1 119.0604 -0.21
120.0568 C8H8O+ 1 120.057 -0.97
121.0106 C7H5S+ 1 121.0106 -0.48
121.0283 C7H5O2+ 1 121.0284 -0.79
121.0647 C8H9O+ 1 121.0648 -0.59
122.0184 C7H6S+ 1 122.0185 -0.35
122.0362 C7H6O2+ 1 122.0362 -0.58
122.0726 C8H10O+ 1 122.0726 0.11
123.0262 C7H7S+ 1 123.0263 -0.47
123.044 C7H7O2+ 1 123.0441 -0.7
124.0341 C7H8S+ 1 124.0341 -0.1
124.9821 C2H6O2PS+ 1 124.9821 -0.11
126.0134 C6H6OS+ 1 126.0134 0.02
127.0154 C2H8O4P+ 1 127.0155 -0.49
128.9769 CH6O3PS+ 1 128.977 -0.99
134.0183 C8H6S+ 1 134.0185 -1.29
135.0262 C8H7S+ 1 135.0263 -0.65
135.9978 C7H4OS+ 1 135.9977 0.46
136.0072 C7H5OP+ 1 136.0073 -0.09
136.0341 C8H8S+ 1 136.0341 -0.17
137.0055 C7H5OS+ 1 137.0056 -0.09
137.0147 C7H6OP+ 1 137.0151 -2.39
137.0419 C8H9S+ 1 137.0419 -0.35
138.0134 C7H6OS+ 1 138.0134 0.09
138.0497 C8H10S+ 1 138.0498 -0.45
139.0212 C7H7OS+ 1 139.0212 -0.3
139.9843 C6H5PS+ 1 139.9844 -0.49
141.0314 C3H10O4P+ 1 141.0311 2.18
141.0368 C7H9OS+ 1 141.0369 -0.16
142.9926 C2H8O3PS+ 1 142.9926 -0.2
151.0209 C8H7OS+ 1 151.0212 -2.07
151.9844 C7H5PS+ 1 151.9844 -0.06
152.0019 C7H5O2P+ 1 152.0022 -1.83
152.029 C8H8OS+ 1 152.029 -0.44
152.9828 C7H5S2+ 1 152.9827 0.4
152.9922 C7H6PS+ 1 152.9922 -0.55
153.0004 C7H5O2S+ 1 153.0005 -0.57
153.01 C7H6O2P+ 1 153.01 -0.08
153.0368 C8H9OS+ 1 153.0369 -0.28
154.008 C7H6O2S+ 1 154.0083 -1.77
154.9714 C6H4OPS+ 1 154.9715 -0.77
155.0253 C7H8O2P+ 1 155.0256 -2.08
157.0083 C3H10O3PS+ 1 157.0083 -0.12
159.0206 C6H8O3P+ 1 159.0206 0.02
166.9715 C7H4OPS+ 1 166.9715 -0.17
166.9983 C8H7S2+ 2 166.9984 -0.65
167.0256 C8H8O2P+ 1 167.0256 -0.13
167.9793 C7H5OPS+ 1 167.9793 -0.26
168.9871 C7H6OPS+ 1 168.9871 -0.29
169.9949 C7H7OPS+ 1 169.995 -0.32
170.9486 C6H4PS2+ 2 170.9487 -0.44
170.9932 C7H7OS2+ 1 170.9933 -0.43
172.9819 C6H6O2PS+ 1 172.9821 -0.71
173.0361 C7H10O3P+ 1 173.0362 -0.79
181.9949 C8H7OPS+ 1 181.995 -0.68
182.9664 C7H4O2PS+ 1 182.9664 -0.24
183.9741 C7H5O2PS+ 1 183.9742 -0.92
184.9819 C7H6O2PS+ 1 184.9821 -0.67
185.0268 C8H9O3S+ 1 185.0267 0.48
185.0355 C8H10O3P+ 1 185.0362 -4.04
185.9899 C7H7O2PS+ 1 185.9899 0.06
186.9974 C7H8O2PS+ 1 186.9977 -1.68
197.0381 C8H9N2O2S+ 2 197.0379 0.69
198.9435 C7H4OPS2+ 1 198.9436 -0.35
199.0514 C9H12O3P+ 1 199.0519 -2.5
200.0054 C8H9O2PS+ 1 200.0055 -0.59
200.9769 C7H6O3PS+ 1 200.977 -0.44
201.0038 C8H9O2S2+ 1 201.0038 -0.34
201.9848 C7H7O3PS+ 1 201.9848 -0.11
202.9926 C7H8O3PS+ 1 202.9926 0.06
216.0272 C9H12O2S2+ 1 216.0273 -0.48
217.0079 C8H10O3PS+ 1 217.0083 -1.65
217.0347 C9H13O2S2+ 1 217.0351 -2.06
218.0157 C8H11O3PS+ 1 218.0161 -1.62
219.0237 C8H12O3PS+ 1 219.0239 -0.86
246.9647 C8H8O3PS2+ 1 246.9647 0.04
247.0188 C9H12O4PS+ 1 247.0188 -0.3
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
50.0151 279793.9 3
51.0228 497432.7 5
53.0022 97267.7 1
53.0386 1619279.6 19
55.0178 649000.1 7
55.0542 156992.5 1
58.995 658897.9 7
59.9664 863904.6 10
61.0106 419428.1 4
62.0184 7442028 88
62.9452 3035109.2 36
62.9899 1529298.2 18
62.9994 358160.8 4
63.0228 287669.5 3
65.0386 14661870 174
66.0464 3680075 43
67.0542 6014033 71
68.9792 114248.6 1
70.995 587049.1 6
73.0105 160332.2 1
74.9897 109881.2 1
77.0385 4388667 52
78.0134 1089493.4 12
78.0464 9202051 109
78.9943 83813664 999
79.0542 8864915 105
80.0619 171582.3 2
81.0099 94427.1 1
81.0334 394229.7 4
84.0028 566827.7 6
85.0105 652932.7 7
89.0385 1386689.2 16
90.0464 987567.6 11
91.0542 18205662 216
92.062 3727490 44
93.01 3286528.2 39
93.0335 3622264.8 43
93.0699 2471829.5 29
94.0413 8434220 100
94.9714 590215 7
95.0491 10814934 128
97.0049 2235951.2 26
97.0106 3545870.8 42
98.0185 908406.9 10
98.9841 412080.7 4
99.0263 503886.2 6
103.0542 5632664 67
104.062 4614116 54
105.0334 2492916 29
105.0447 3850805.8 45
105.0699 17005300 202
106.0412 936017.4 11
107.0044 324393.1 3
107.0491 4586964 54
108.0027 1205539.5 14
108.0568 1142266.5 13
109.005 1187293.4 14
109.0106 3179049.2 37
109.0647 730613.7 8
110.0184 2137197.2 25
111.0262 9340538 111
112.9996 376127.8 4
113.0149 120203.2 1
119.0492 705051.1 8
119.0603 601698.6 7
120.0568 311626.6 3
121.0106 7326736.5 87
121.0283 995487.3 11
121.0647 3094185.2 36
122.0184 4642598 55
122.0362 1077904.5 12
122.0726 578282.4 6
123.0262 9396159 111
123.044 2106448 25
124.0341 1917556.1 22
124.9821 28814722 343
126.0134 731151 8
127.0154 69919336 833
128.9769 629589.9 7
134.0183 282187.6 3
135.0262 3367877.8 40
135.9978 755343.4 9
136.0072 318769.6 3
136.0341 1042781.1 12
137.0055 3804682 45
137.0147 1050426.8 12
137.0419 4831234 57
138.0134 2086510 24
138.0497 1003081.3 11
139.0212 35918172 428
139.9843 2959211.5 35
141.0314 237497.8 2
141.0368 267404.8 3
142.9926 42389944 505
151.0209 148897 1
151.9844 2043497.5 24
152.0019 106399.3 1
152.029 384990.3 4
152.9828 491726.4 5
152.9922 338889.9 4
153.0004 136763.3 1
153.01 424917.9 5
153.0368 350248.4 4
154.008 855177.5 10
154.9714 2340277.8 27
155.0253 166333.1 1
157.0083 965667.9 11
159.0206 130287.9 1
166.9715 124731.1 1
166.9983 90648.9 1
167.0256 375608 4
167.9793 14110158 168
168.9871 30505790 363
169.9949 7312071 87
170.9486 157564.7 1
170.9932 91265.1 1
172.9819 96432.9 1
173.0361 412764.7 4
181.9949 261664.2 3
182.9664 2352509 28
183.9741 635778 7
184.9819 1389697.8 16
185.0268 358416.6 4
185.0355 223106.2 2
185.9899 651731.6 7
186.9974 898174.2 10
197.0381 163660.5 1
198.9435 570828.8 6
199.0514 101939.7 1
200.0054 1741403.9 20
200.9769 330595.7 3
201.0038 359596.9 4
201.9848 149662.1 1
202.9926 1298802.9 15
216.0272 716933.5 8
217.0079 242471 2
217.0347 140838.3 1
218.0157 91102.3 1
219.0237 274927.7 3
246.9647 1649099.6 19
247.0188 164407.2 1
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