ACCESSION: MSBNK-Eawag-EQ370703
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QFT; MS2; CE: 45; 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 45 (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-0970000000-50ea65140a3f72198d49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
64.9786 H2O2P+ 1 64.9787 -1.11
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.28
78.9943 CH4O2P+ 1 78.9943 -0.54
79.0542 C6H7+ 1 79.0542 -0.59
80.0621 C6H8+ 1 80.0621 0.1
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 0.26
92.0621 C7H8+ 1 92.0621 0.09
93.0101 C2H6O2P+ 1 93.01 0.62
95.0491 C6H7O+ 1 95.0491 -0.12
103.0542 C8H7+ 1 103.0542 -0.65
104.0621 C8H8+ 1 104.0621 0.08
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.83
108.0568 C7H8O+ 1 108.057 -1.17
109.0045 C2H6O3P+ 1 109.0049 -3.64
109.0106 C6H5S+ 1 109.0106 -0.44
110.0128 C2H7O3P+ 1 110.0127 0.44
110.0184 C6H6S+ 1 110.0185 -0.39
111.0263 C6H7S+ 1 111.0263 0.47
112.9997 CH6O4P+ 1 112.9998 -0.72
117.0697 C9H9+ 1 117.0699 -1.34
119.0859 C9H11+ 1 119.0855 2.8
121.0105 C7H5S+ 1 121.0106 -0.89
121.0649 C8H9O+ 1 121.0648 0.48
122.0185 C7H6S+ 1 122.0185 0.31
122.0727 C8H10O+ 1 122.0726 0.6
123.0263 C7H7S+ 1 123.0263 0.26
124.0342 C7H8S+ 1 124.0341 0.38
124.9822 C2H6O2PS+ 1 124.9821 0.69
127.0155 C2H8O4P+ 1 127.0155 0.38
127.9749 C5H4S2+ 1 127.9749 0.13
134.0186 C8H6S+ 1 134.0185 0.65
135.0263 C8H7S+ 1 135.0263 0.09
136.0342 C8H8S+ 1 136.0341 0.64
136.052 C8H8O2+ 1 136.0519 0.95
137.0056 C7H5OS+ 1 137.0056 0.49
137.042 C8H9S+ 1 137.0419 0.53
138.0135 C7H6OS+ 1 138.0134 0.53
138.0498 C8H10S+ 1 138.0498 0.34
139.0213 C7H7OS+ 1 139.0212 0.42
140.0291 C7H8OS+ 1 140.029 0.73
140.9827 C6H5S2+ 1 140.9827 -0.42
141.0312 C3H10O4P+ 1 141.0311 0.55
141.9848 C2H7O3PS+ 1 141.9848 0.19
141.9907 C6H6S2+ 1 141.9905 1.03
142.9928 C2H8O3PS+ 1 142.9926 0.85
149.042 C9H9S+ 1 149.0419 0.49
150.0498 C9H10S+ 1 150.0498 0.45
151.0577 C9H11S+ 1 151.0576 0.68
151.975 C7H4S2+ 1 151.9749 0.77
152.0291 C8H8OS+ 1 152.029 0.28
152.9828 C7H5S2+ 1 152.9827 0.34
153.0369 C8H9OS+ 1 153.0369 0.57
153.9906 C7H6S2+ 1 153.9905 0.56
154.0447 C8H10OS+ 1 154.0447 0.21
154.9983 C7H7S2+ 1 154.9984 -0.38
155.0161 C7H7O2S+ 1 155.0161 -0.04
156.0062 C7H8S2+ 1 156.0062 0.23
157.0082 C3H10O3PS+ 1 157.0083 -0.75
165.9907 C8H6S2+ 1 165.9905 1.06
166.9985 C8H7S2+ 1 166.9984 0.73
168.0062 C8H8S2+ 1 168.0062 -0.08
168.0604 C9H12OS+ 1 168.0603 0.19
168.9778 C7H5OS2+ 1 168.9776 0.93
168.9866 C7H6OPS+ 1 168.9871 -3.25
169.0141 C8H9S2+ 1 169.014 0.42
169.9855 C7H6OS2+ 1 169.9855 0.54
170.0219 C8H10S2+ 1 170.0218 0.45
170.9933 C7H7OS2+ 1 170.9933 0.39
184.001 C8H8OS2+ 1 184.0011 -0.32
184.0375 C9H12S2+ 1 184.0375 0.09
185.0091 C8H9OS2+ 1 185.0089 0.9
185.0361 C8H10O3P+ 1 185.0362 -0.36
186.0169 C8H10OS2+ 1 186.0168 0.76
186.9978 C7H8O2PS+ 1 186.9977 0.36
199.052 C9H12O3P+ 1 199.0519 0.57
200.0056 C8H9O2PS+ 1 200.0055 0.46
201.0135 C8H10O2PS+ 1 201.0134 0.83
201.0403 C9H13OS2+ 1 201.0402 0.33
202.9925 C7H8O3PS+ 1 202.9926 -0.78
204.9542 C6H6O2PS2+ 1 204.9541 0.32
213.0135 C9H10O2PS+ 1 213.0134 0.83
214.9932 C8H8O3PS+ 1 214.9926 2.47
215.9467 C7H5O2PS2+ 1 215.9463 1.99
216.0009 C8H9O3PS+ 1 216.0005 1.98
217.0085 C8H10O3PS+ 1 217.0083 1.16
217.0627 C9H14O4P+ 1 217.0624 1.14
217.9619 C7H7O2PS2+ 1 217.962 -0.18
218.0166 C8H11O3PS+ 1 218.0161 2.09
219.024 C8H12O3PS+ 1 219.0239 0.46
229.0085 C9H10O3PS+ 1 229.0083 1.01
229.9622 C8H7O2PS2+ 1 229.962 0.87
230.0164 C9H11O3PS+ 1 230.0161 1.46
230.9702 C8H8O2PS2+ 1 230.9698 1.71
231.024 C9H12O3PS+ 1 231.0239 0.48
231.9779 C8H9O2PS2+ 1 231.9776 1.12
232.0319 C9H13O3PS+ 1 232.0318 0.76
232.9495 C7H6O3PS2+ 1 232.949 1.89
232.9856 C8H10O2PS2+ 1 232.9854 0.54
233.0397 C9H14O3PS+ 1 233.0396 0.39
245.0398 C10H14O3PS+ 1 245.0396 0.99
245.9933 C9H11O2PS2+ 1 245.9933 0.33
246.9648 C8H8O3PS2+ 1 246.9647 0.57
247.019 C9H12O4PS+ 1 247.0188 0.55
247.9727 C8H9O3PS2+ 1 247.9725 0.75
248.9805 C8H10O3PS2+ 1 248.9803 0.53
249.9885 C8H11O3PS2+ 1 249.9882 1.26
261.9883 C9H11O3PS2+ 1 261.9882 0.59
262.9961 C9H12O3PS2+ 1 262.996 0.54
264.004 C9H13O3PS2+ 1 264.0038 0.74
264.0208 C9H13O5PS+ 1 264.0216 -2.85
264.9753 C8H10O4PS2+ 1 264.9753 0.14
265.9829 C8H11O4PS2+ 1 265.9831 -0.67
278.0197 C10H15O3PS2+ 1 278.0195 0.63
279.9989 C9H13O4PS2+ 1 279.9987 0.58
281.0067 C9H14O4PS2+ 1 281.0066 0.34
295.0224 C10H16O4PS2+ 1 295.0222 0.53
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
53.0385 13837.6 1
64.9786 16322.2 1
77.0385 54225.5 3
78.0464 256967.1 18
78.9943 354897.5 26
79.0542 100227 7
80.0621 20351.8 1
90.0464 61310.1 4
91.0542 271066.7 19
92.0621 82484.4 6
93.0101 1403670 103
95.0491 51206.3 3
103.0542 30266.3 2
104.0621 1492935.2 109
105.0699 2771017.2 204
107.0492 107467 7
108.0568 20616.2 1
109.0045 233665.5 17
109.0106 222742 16
110.0128 71758.4 5
110.0184 213348.8 15
111.0263 1365998.4 100
112.9997 83192.5 6
117.0697 13954.9 1
119.0859 29421.7 2
121.0105 190565.1 14
121.0649 273934.8 20
122.0185 290293.8 21
122.0727 151579.8 11
123.0263 372749.3 27
124.0342 151970.2 11
124.9822 1357521.8 99
127.0155 12471902 918
127.9749 38517 2
134.0186 304602.4 22
135.0263 660649.6 48
136.0342 607277.4 44
136.052 99557 7
137.0056 277497.6 20
137.042 954625.1 70
138.0135 719744.1 53
138.0498 310156.4 22
139.0213 1862502.2 137
140.0291 16441 1
140.9827 21164.4 1
141.0312 43139.8 3
141.9848 166454.5 12
141.9907 126536.5 9
142.9928 2323005.2 171
149.042 47474.2 3
150.0498 37488.3 2
151.0577 504770.8 37
151.975 97755 7
152.0291 34034 2
152.9828 1579060.4 116
153.0369 189727 13
153.9906 3049241.2 224
154.0447 947755.4 69
154.9983 66275 4
155.0161 119859 8
156.0062 45840.5 3
157.0082 40221 2
165.9907 287632.4 21
166.9985 520174 38
168.0062 329776.2 24
168.0604 94070.7 6
168.9778 232202.9 17
168.9866 99449.7 7
169.0141 990421.8 72
169.9855 1931215.9 142
170.0219 1904984.1 140
170.9933 621396.9 45
184.001 50892 3
184.0375 265166.4 19
185.0091 131579 9
185.0361 35549.1 2
186.0169 520682.4 38
186.9978 15223.2 1
199.052 661054.1 48
200.0056 1591244.6 117
201.0135 94552.9 6
201.0403 224542.7 16
202.9925 14073.3 1
204.9542 16212.4 1
213.0135 16039.9 1
214.9932 75046.4 5
215.9467 74466.3 5
216.0009 62075 4
217.0085 212857.8 15
217.0627 99680.7 7
217.9619 20016.9 1
218.0166 53052.1 3
219.024 84620.4 6
229.0085 295039 21
229.9622 201494.7 14
230.0164 17188.4 1
230.9702 78834.1 5
231.024 298196.9 21
231.9779 484203 35
232.0319 4369357.5 321
232.9495 32918.8 2
232.9856 44036.6 3
233.0397 114007.3 8
245.0398 649382.3 47
245.9933 347015.6 25
246.9648 887826.9 65
247.019 189961.1 13
247.9727 725317.4 53
248.9805 149126.9 10
249.9885 266025.6 19
261.9883 2947693.8 217
262.9961 1978869.2 145
264.004 1030940.5 75
264.0208 75738.9 5
264.9753 462434.4 34
265.9829 117871.1 8
278.0197 5598859 412
279.9989 13562970 999
281.0067 91590.2 6
295.0224 624486.1 45
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