ACCESSION: MSBNK-Eawag-EQ370706
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-4900000000-5bea2ac9b9aa8b31eb23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 -0.13
53.0386 C4H5+ 1 53.0386 1.01
57.9872 C2H2S+ 1 57.9872 0.82
58.995 C2H3S+ 1 58.995 0.72
59.9665 COS+ 1 59.9664 0.88
62.0185 C2H6S+ 1 62.0185 0.6
62.9453 PS+ 1 62.9453 0.57
62.9995 CH4OP+ 1 62.9994 0.51
63.023 C5H3+ 1 63.0229 0.37
63.9436 S2+ 1 63.9436 0.26
64.0308 C5H4+ 1 64.0308 0.44
64.9787 H2O2P+ 1 64.9787 0.12
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 0.13
67.0542 C5H7+ 1 67.0542 0.35
68.9793 C3HS+ 1 68.9793 -0.11
69.9872 C3H2S+ 1 69.9872 -0.18
70.995 C3H3S+ 1 70.995 0.46
76.0307 C6H4+ 1 76.0308 -0.94
77.0386 C6H5+ 1 77.0386 -0.22
78.0464 C6H6+ 1 78.0464 0.49
78.9943 CH4O2P+ 1 78.9943 0.1
80.0022 CH5O2P+ 1 80.0022 -0.09
81.01 CH6O2P+ 1 81.01 -0.03
81.0335 C5H5O+ 1 81.0335 0.48
81.9872 C4H2S+ 1 81.9872 -0.15
84.0028 C4H4S+ 1 84.0028 -0.15
85.0107 C4H5S+ 1 85.0106 0.26
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 1.31
91.0543 C7H7+ 1 91.0542 0.81
92.0621 C7H8+ 1 92.0621 0.74
93.0101 C2H6O2P+ 1 93.01 0.94
93.0336 C6H5O+ 1 93.0335 0.63
93.0699 C7H9+ 1 93.0699 0.04
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.62
96.0028 C5H4S+ 1 96.0028 -0.23
97.0051 CH6O3P+ 1 97.0049 1.58
97.0107 C5H5S+ 1 97.0106 0.75
98.0185 C5H6S+ 1 98.0185 0.38
98.9841 H4O4P+ 1 98.9842 -0.52
102.0464 C8H6+ 1 102.0464 -0.41
103.0543 C8H7+ 1 103.0542 0.52
104.0258 C7H4O+ 1 104.0257 0.81
104.0621 C8H8+ 1 104.0621 0.37
105.0336 C7H5O+ 1 105.0335 0.94
105.0448 C6H5N2+ 1 105.0447 0.91
105.07 C8H9+ 1 105.0699 0.79
107.0492 C7H7O+ 1 107.0491 0.18
108.0029 C6H4S+ 1 108.0028 0.44
108.0571 C7H8O+ 1 108.057 1.42
109.0107 C6H5S+ 1 109.0106 0.85
110.0185 C6H6S+ 1 110.0185 0.61
111.0205 C2H8O3P+ 1 111.0206 -0.33
111.0264 C6H7S+ 1 111.0263 0.65
111.0441 C6H7O2+ 1 111.0441 0.31
112.9998 CH6O4P+ 1 112.9998 -0.02
115.0543 C9H7+ 1 115.0542 1.07
119.0494 C8H7O+ 1 119.0491 1.84
121.0107 C7H5S+ 1 121.0106 0.6
121.0649 C8H9O+ 1 121.0648 0.73
122.0186 C7H6S+ 1 122.0185 0.72
122.0727 C8H10O+ 1 122.0726 0.52
123.0263 C7H7S+ 1 123.0263 0.43
124.0343 C7H8S+ 1 124.0341 1.19
124.9822 C2H6O2PS+ 1 124.9821 1.01
125.0421 C7H9S+ 1 125.0419 1.22
126.0136 C6H6OS+ 1 126.0134 1.45
127.0155 C2H8O4P+ 1 127.0155 0.54
128.9769 CH6O3PS+ 1 128.977 -0.92
134.0186 C8H6S+ 1 134.0185 0.8
135.0264 C8H7S+ 1 135.0263 0.46
135.9978 C7H4OS+ 1 135.9977 0.68
136.0342 C8H8S+ 1 136.0341 0.86
137.0057 C7H5OS+ 1 137.0056 0.93
137.042 C8H9S+ 1 137.0419 0.24
138.0135 C7H6OS+ 1 138.0134 0.96
138.0498 C8H10S+ 1 138.0498 -0.09
139.0213 C7H7OS+ 1 139.0212 0.34
139.975 C6H4S2+ 1 139.9749 0.76
139.9845 C6H5PS+ 1 139.9844 0.65
140.9828 C6H5S2+ 1 140.9827 0.44
141.0313 C3H10O4P+ 1 141.0311 1.41
141.9906 C6H6S2+ 1 141.9905 0.04
142.9928 C2H8O3PS+ 1 142.9926 1.06
151.0212 C8H7OS+ 1 151.0212 0.12
151.0578 C9H11S+ 1 151.0576 1.07
151.9751 C7H4S2+ 1 151.9749 1.23
151.9843 C7H5PS+ 1 151.9844 -0.98
152.9828 C7H5S2+ 1 152.9827 0.6
153.9906 C7H6S2+ 1 153.9905 0.5
154.9715 C6H4OPS+ 1 154.9715 0.27
154.9984 C7H7S2+ 1 154.9984 0.52
155.0164 C7H7O2S+ 1 155.0161 1.83
157.0083 C3H10O3PS+ 1 157.0083 0.33
166.9985 C8H7S2+ 1 166.9984 0.91
167.9699 C7H4OS2+ 1 167.9698 0.25
167.9794 C7H5OPS+ 1 167.9793 0.51
168.0058 C8H8S2+ 1 168.0062 -2.52
168.9779 C7H5OS2+ 1 168.9776 1.4
168.9872 C7H6OPS+ 1 168.9871 0.6
169.0141 C8H9S2+ 1 169.014 0.72
169.9854 C7H6OS2+ 1 169.9855 -0.17
169.9951 C7H7OPS+ 1 169.995 0.8
170.0219 C8H10S2+ 1 170.0218 0.04
170.9488 C6H4PS2+ 1 170.9487 0.91
170.9938 C7H7OS2+ 1 170.9933 2.79
180.9876 C8H6OPS+ 1 180.9871 2.49
184.9823 C7H6O2PS+ 1 184.9821 1.06
185.0366 C8H10O3P+ 1 185.0362 1.85
186.9438 C6H4OPS2+ 1 186.9436 1.12
186.998 C7H8O2PS+ 1 186.9977 1.48
198.9437 C7H4OPS2+ 1 198.9436 0.6
198.9982 C8H8O2PS+ 1 198.9977 2.6
200.0057 C8H9O2PS+ 1 200.0055 1.01
200.959 C7H6OPS2+ 1 200.9592 -1.04
202.9928 C7H8O3PS+ 1 202.9926 0.6
213.0133 C9H10O2PS+ 1 213.0134 -0.11
214.9386 C7H4O2PS2+ 1 214.9385 0.49
214.9926 C8H8O3PS+ 1 214.9926 -0.32
215.9466 C7H5O2PS2+ 1 215.9463 1.53
216.9543 C7H6O2PS2+ 1 216.9541 0.9
217.0086 C8H10O3PS+ 1 217.0083 1.67
230.9703 C8H8O2PS2+ 1 230.9698 2.15
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.0151 45003.9 4
51.0229 45770.3 4
53.0386 258537.9 23
57.9872 14504.3 1
58.995 38468.5 3
59.9665 70798.2 6
62.0185 315956.1 28
62.9453 86014.6 7
62.9995 283374.9 25
63.023 58702.7 5
63.9436 87830 7
64.0308 36469.3 3
64.9787 188336.9 16
65.0386 356255.7 31
66.0464 378062.9 33
67.0542 51829.6 4
68.9793 115955.3 10
69.9872 30285.2 2
70.995 15055.7 1
76.0307 68210.2 6
77.0386 361066.2 32
78.0464 2476742.2 222
78.9943 8186970 734
80.0022 47805.4 4
81.01 61333.1 5
81.0335 34617.7 3
81.9872 12796.9 1
84.0028 83046.3 7
85.0107 14065.9 1
89.0386 384132 34
90.0465 176368.5 15
91.0543 1316608.1 118
92.0621 238987.3 21
93.0101 769487.9 68
93.0336 82950.2 7
93.0699 68209 6
94.0414 345478.1 30
95.0492 1034013 92
96.0028 73500.6 6
97.0051 319078.3 28
97.0107 638209.8 57
98.0185 207902.9 18
98.9841 80910.9 7
102.0464 16203.2 1
103.0543 434447.1 38
104.0258 51093 4
104.0621 187431.5 16
105.0336 115843 10
105.0448 522372.8 46
105.07 1026322.1 92
107.0492 184360.3 16
108.0029 398155.8 35
108.0571 55757.1 4
109.0107 2029759.2 181
110.0185 1818521.6 163
111.0205 50855.2 4
111.0264 326825.9 29
111.0441 58346.4 5
112.9998 242660.7 21
115.0543 14238.6 1
119.0494 16507.4 1
121.0107 1212434.5 108
121.0649 165037 14
122.0186 629683.8 56
122.0727 59609.4 5
123.0263 459950.5 41
124.0343 180264.6 16
124.9822 1114817 99
125.0421 180387.4 16
126.0136 139813.3 12
127.0155 11142565 999
128.9769 36101.1 3
134.0186 106146.5 9
135.0264 495063.7 44
135.9978 69645.5 6
136.0342 238220.9 21
137.0057 562477 50
137.042 121550.3 10
138.0135 145418.6 13
138.0498 59356.2 5
139.0213 209000.5 18
139.975 47334.3 4
139.9845 29169.6 2
140.9828 425520.9 38
141.0313 43784.3 3
141.9906 110501.8 9
142.9928 2717365.8 243
151.0212 12983 1
151.0578 88121.5 7
151.9751 46866.4 4
151.9843 54692.1 4
152.9828 2574626 230
153.9906 513948.7 46
154.9715 143552.2 12
154.9984 132487.6 11
155.0164 14449.5 1
157.0083 41503.6 3
166.9985 109944.9 9
167.9699 33169 2
167.9794 85048.8 7
168.0058 14432.9 1
168.9779 268255.5 24
168.9872 1780053 159
169.0141 590195.4 52
169.9854 55448.9 4
169.9951 92546.7 8
170.0219 46825.6 4
170.9488 14379.2 1
170.9938 59416.7 5
180.9876 12093.5 1
184.9823 55848.4 5
185.0366 27504.4 2
186.9438 32521.1 2
186.998 31817.1 2
198.9437 129846.9 11
198.9982 16057.1 1
200.0057 98774.4 8
200.959 35984.2 3
202.9928 106057.4 9
213.0133 11663.8 1
214.9386 30813.6 2
214.9926 18688.9 1
215.9466 11938.8 1
216.9543 12416.4 1
217.0086 46027.1 4
230.9703 33563 3
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