ACCESSION: MSBNK-Eawag-EQ370704
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-004i-1910000000-bfb0479068c4892c662c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.2
62.0185 C2H6S+ 1 62.0185 1.09
62.9995 CH4OP+ 1 62.9994 0.67
63.9436 S2+ 1 63.9436 0.42
64.9787 H2O2P+ 1 64.9787 -0.19
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.43
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 0.36
78.9943 CH4O2P+ 1 78.9943 0.1
79.0542 C6H7+ 1 79.0542 -0.08
80.0023 CH5O2P+ 1 80.0022 1.03
89.0386 C7H5+ 1 89.0386 -0.19
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.81
92.0621 C7H8+ 1 92.0621 0.63
93.0101 C2H6O2P+ 1 93.01 0.94
94.0413 C6H6O+ 1 94.0413 -0.17
94.9893 CH4O3P+ 1 94.9893 0.03
95.0492 C6H7O+ 1 95.0491 0.51
96.0028 C5H4S+ 1 96.0028 0.29
97.005 CH6O3P+ 1 97.0049 1.27
97.0108 C5H5S+ 1 97.0106 1.26
98.0185 C5H6S+ 1 98.0185 0.38
103.0543 C8H7+ 1 103.0542 0.71
104.0621 C8H8+ 1 104.0621 0.37
105.0449 C6H5N2+ 1 105.0447 1.29
105.07 C8H9+ 1 105.0699 0.79
107.0492 C7H7O+ 1 107.0491 0.64
108.0028 C6H4S+ 1 108.0028 -0.21
108.0569 C7H8O+ 1 108.057 -0.8
109.0051 C2H6O3P+ 1 109.0049 1.86
109.0107 C6H5S+ 1 109.0106 0.76
110.013 C2H7O3P+ 1 110.0127 2.53
110.0185 C6H6S+ 1 110.0185 0.52
111.0264 C6H7S+ 1 111.0263 0.65
112.9998 CH6O4P+ 1 112.9998 -0.02
119.0493 C8H7O+ 1 119.0491 1.33
121.0107 C7H5S+ 1 121.0106 0.52
121.0649 C8H9O+ 1 121.0648 0.57
122.0186 C7H6S+ 1 122.0185 0.96
122.0726 C8H10O+ 1 122.0726 0.28
123.0264 C7H7S+ 1 123.0263 0.59
124.0343 C7H8S+ 1 124.0341 1.11
124.9822 C2H6O2PS+ 1 124.9821 1.09
126.0136 C6H6OS+ 1 126.0134 1.61
127.0155 C2H8O4P+ 1 127.0155 0.46
134.0186 C8H6S+ 1 134.0185 0.65
135.0263 C8H7S+ 1 135.0263 0.24
135.9979 C7H4OS+ 1 135.9977 1.27
136.0343 C8H8S+ 1 136.0341 1.08
136.052 C8H8O2+ 1 136.0519 0.65
137.0057 C7H5OS+ 1 137.0056 0.93
137.0421 C8H9S+ 1 137.0419 0.89
138.0135 C7H6OS+ 1 138.0134 0.6
138.0498 C8H10S+ 1 138.0498 0.49
139.0213 C7H7OS+ 1 139.0212 0.56
140.9829 C6H5S2+ 1 140.9827 1.29
141.0314 C3H10O4P+ 1 141.0311 1.76
141.985 C2H7O3PS+ 1 141.9848 1.39
141.9905 C6H6S2+ 1 141.9905 -0.17
142.9928 C2H8O3PS+ 1 142.9926 1.2
149.0421 C9H9S+ 1 149.0419 1.29
151.0577 C9H11S+ 1 151.0576 1.01
151.9751 C7H4S2+ 1 151.9749 1.42
152.0291 C8H8OS+ 1 152.029 0.35
152.9828 C7H5S2+ 1 152.9827 0.73
153.0369 C8H9OS+ 1 153.0369 0.12
153.9906 C7H6S2+ 1 153.9905 0.56
154.0447 C8H10OS+ 1 154.0447 0.34
154.9716 C6H4OPS+ 1 154.9715 0.72
154.9985 C7H7S2+ 1 154.9984 0.59
155.0162 C7H7O2S+ 1 155.0161 0.34
156.0062 C7H8S2+ 1 156.0062 -0.02
157.0086 C3H10O3PS+ 1 157.0083 1.73
165.9908 C8H6S2+ 1 165.9905 1.6
166.9985 C8H7S2+ 1 166.9984 0.91
167.9794 C7H5OPS+ 1 167.9793 0.39
168.0063 C8H8S2+ 1 168.0062 0.69
168.0603 C9H12OS+ 1 168.0603 0.02
168.9778 C7H5OS2+ 1 168.9776 0.87
168.9873 C7H6OPS+ 1 168.9871 0.78
169.0141 C8H9S2+ 1 169.014 0.6
169.9856 C7H6OS2+ 1 169.9855 0.72
169.9948 C7H7OPS+ 1 169.995 -0.91
170.022 C8H10S2+ 1 170.0218 0.62
170.9934 C7H7OS2+ 1 170.9933 0.62
184.0373 C9H12S2+ 1 184.0375 -1.16
184.9821 C7H6O2PS+ 1 184.9821 0.36
185.009 C8H9OS2+ 1 185.0089 0.58
185.0365 C8H10O3P+ 1 185.0362 1.42
186.0169 C8H10OS2+ 1 186.0168 0.65
186.9439 C6H4OPS2+ 1 186.9436 1.93
186.9975 C7H8O2PS+ 1 186.9977 -1.36
198.9979 C8H8O2PS+ 1 198.9977 0.89
199.052 C9H12O3P+ 1 199.0519 0.72
200.0057 C8H9O2PS+ 1 200.0055 0.61
200.9593 C7H6OPS2+ 1 200.9592 0.6
202.9928 C7H8O3PS+ 1 202.9926 0.9
213.0135 C9H10O2PS+ 1 213.0134 0.73
214.9928 C8H8O3PS+ 1 214.9926 0.99
215.9464 C7H5O2PS2+ 1 215.9463 0.33
217.0085 C8H10O3PS+ 1 217.0083 0.88
218.0165 C8H11O3PS+ 1 218.0161 1.96
229.0086 C9H10O3PS+ 1 229.0083 1.45
229.9622 C8H7O2PS2+ 1 229.962 1.22
230.9701 C8H8O2PS2+ 1 230.9698 1.28
231.024 C9H12O3PS+ 1 231.0239 0.53
231.9778 C8H9O2PS2+ 1 231.9776 0.86
232.032 C9H13O3PS+ 1 232.0318 0.89
232.9856 C8H10O2PS2+ 1 232.9854 0.8
245.0398 C10H14O3PS+ 1 245.0396 0.74
245.9935 C9H11O2PS2+ 1 245.9933 0.9
246.9649 C8H8O3PS2+ 1 246.9647 0.98
247.0189 C9H12O4PS+ 1 247.0188 0.39
247.9728 C8H9O3PS2+ 1 247.9725 1.11
248.9805 C8H10O3PS2+ 1 248.9803 0.77
261.9883 C9H11O3PS2+ 1 261.9882 0.59
262.9962 C9H12O3PS2+ 1 262.996 0.65
264.0213 C9H13O5PS+ 1 264.0216 -1.11
264.9756 C8H10O4PS2+ 1 264.9753 1.31
278.0196 C10H15O3PS2+ 1 278.0195 0.52
279.9989 C9H13O4PS2+ 1 279.9987 0.58
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
53.0386 93293.6 3
62.0185 111215.6 4
62.9995 118390.8 5
63.9436 73359.8 3
64.9787 78585.2 3
65.0386 35901.7 1
66.0464 51481.7 2
77.0385 138296.9 5
78.0464 1463791.4 61
78.9943 2556845.5 108
79.0542 137881.2 5
80.0023 51947.9 2
89.0386 96973.5 4
90.0465 139277.4 5
91.0543 700715.7 29
92.0621 238677.7 10
93.0101 1665826.8 70
94.0413 70851.8 2
94.9893 53175.2 2
95.0492 400648.7 16
96.0028 49721.4 2
97.005 86817.7 3
97.0108 50834.8 2
98.0185 57059.9 2
103.0543 200927 8
104.0621 1258397.2 53
105.0449 222053.5 9
105.07 2852260.2 120
107.0492 164391.4 6
108.0028 55464.6 2
108.0569 56194.4 2
109.0051 172965.9 7
109.0107 1029317.7 43
110.013 103771.6 4
110.0185 893556.1 37
111.0264 2024686.4 85
112.9998 185438.6 7
119.0493 41048.3 1
121.0107 492794.9 20
121.0649 292244.7 12
122.0186 615011.6 25
122.0726 179740.4 7
123.0264 612636.6 25
124.0343 308679.5 13
124.9822 2638944.8 111
126.0136 111644.3 4
127.0155 23632536 999
134.0186 247194.8 10
135.0263 687302.6 29
135.9979 94719.5 4
136.0343 568399.5 24
136.052 62531.7 2
137.0057 704221.9 29
137.0421 824204.6 34
138.0135 547635 23
138.0498 344097.2 14
139.0213 1031124.5 43
140.9829 168586.5 7
141.0314 94120.3 3
141.985 79440.4 3
141.9905 481335.1 20
142.9928 5137879 217
142.9981 279418.625 11
149.0421 50578.3 2
151.0577 563367.9 23
151.9751 101172.5 4
152.0291 33565.4 1
152.9828 2923241.8 123
153.0369 256448.2 10
153.9906 1792106.9 75
154.0447 426355.7 18
154.9716 46180.8 1
154.9985 231623.1 9
155.0162 150957.9 6
156.0062 35813.4 1
157.0086 100701.5 4
165.9908 164161.2 6
166.9985 277556 11
167.9794 37162.5 1
168.0063 226038.7 9
168.0603 86664.1 3
168.9778 464963.9 19
168.9873 642287.8 27
169.0141 1932967.8 81
169.9856 1828204.9 77
169.9948 238346.5 10
170.022 919765.6 38
170.9934 584380.2 24
184.0373 185953.2 7
184.9821 54480 2
185.009 76610.3 3
185.0365 36364.7 1
186.0169 123897 5
186.9439 64549 2
186.9975 31374.3 1
198.9979 36810.7 1
199.052 444138.1 18
200.0057 2035686.2 86
200.9593 77859.5 3
202.9928 100037.1 4
213.0135 79936.2 3
214.9928 81167 3
215.9464 137938 5
217.0085 175163.3 7
218.0165 69394.8 2
229.0086 143986.7 6
229.9622 128048.8 5
230.9701 271223.9 11
231.024 216295.2 9
231.9778 137987.1 5
232.032 1005753.7 42
232.9856 103365 4
245.0398 236759 10
245.9935 269176.3 11
246.9649 327767.2 13
247.0189 63063.2 2
247.9728 256002.2 10
248.9805 123815.3 5
261.9883 390561.2 16
262.9962 1079902.6 45
264.0213 39303.1 1
264.9756 113193.1 4
278.0196 663736 28
279.9989 761548.8 32
//
