ACCESSION: MSBNK-Eawag-EQ370707
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9600000000-3b3596b62b9939ddebb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
50.9995 H4OP+ 1 50.9994 0.83
51.023 C4H3+ 1 51.0229 0.85
52.0308 C4H4+ 1 52.0308 1.12
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.71
57.9873 C2H2S+ 1 57.9872 1.85
58.9951 C2H3S+ 1 58.995 1.06
59.9665 COS+ 1 59.9664 0.72
61.0107 C2H5S+ 1 61.0106 0.53
62.0151 C5H2+ 1 62.0151 0.46
62.0185 C2H6S+ 1 62.0185 0.93
62.9453 PS+ 1 62.9453 0.57
62.9995 CH4OP+ 1 62.9994 0.83
63.023 C5H3+ 1 63.0229 0.53
63.9436 S2+ 1 63.9436 0.88
64.0308 C5H4+ 1 64.0308 0.44
64.9788 H2O2P+ 1 64.9787 1.04
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 0.58
67.0542 C5H7+ 1 67.0542 -0.1
68.9794 C3HS+ 1 68.9793 0.47
69.9872 C3H2S+ 1 69.9872 -0.04
70.995 C3H3S+ 1 70.995 0.18
75.0231 C6H3+ 1 75.0229 2.05
76.0307 C6H4+ 1 76.0308 -0.41
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 0.62
78.9944 CH4O2P+ 1 78.9943 0.48
79.0542 C6H7+ 1 79.0542 0.3
79.9481 HOPS+ 1 79.948 1.45
80.0022 CH5O2P+ 1 80.0022 0.16
81.01 CH6O2P+ 1 81.01 -0.28
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 -0.08
81.9872 C4H2S+ 1 81.9872 0.82
82.995 C4H3S+ 1 82.995 -0.09
84.0029 C4H4S+ 1 84.0028 0.8
85.0106 C4H5S+ 1 85.0106 0.03
89.0386 C7H5+ 1 89.0386 0.49
90.0465 C7H6+ 1 90.0464 1.31
91.0543 C7H7+ 1 91.0542 0.92
92.0621 C7H8+ 1 92.0621 0.74
93.0101 C2H6O2P+ 1 93.01 1.05
93.0336 C6H5O+ 1 93.0335 1.49
94.0414 C6H6O+ 1 94.0413 0.78
94.9951 C5H3S+ 1 94.995 0.66
95.0492 C6H7O+ 1 95.0491 0.83
96.0028 C5H4S+ 1 96.0028 0.29
97.0053 CH6O3P+ 1 97.0049 3.74
97.0107 C5H5S+ 1 97.0106 0.95
98.0185 C5H6S+ 1 98.0185 0.69
98.9843 H4O4P+ 1 98.9842 0.79
100.9517 C3HS2+ 1 100.9514 2.59
102.0467 C8H6+ 1 102.0464 3.12
103.0543 C8H7+ 1 103.0542 0.52
104.0621 C8H8+ 1 104.0621 0.08
105.0336 C7H5O+ 1 105.0335 1.51
105.0448 C6H5N2+ 1 105.0447 0.91
105.07 C8H9+ 1 105.0699 1.27
106.0415 C7H6O+ 1 106.0413 2.11
107.0493 C7H7O+ 1 107.0491 1.3
108.0029 C6H4S+ 1 108.0028 0.53
109.0108 C6H5S+ 1 109.0106 1.12
110.0186 C6H6S+ 1 110.0185 0.89
111.0206 C2H8O3P+ 1 111.0206 0.12
111.0264 C6H7S+ 1 111.0263 0.56
111.0441 C6H7O2+ 1 111.0441 0.4
112.9998 CH6O4P+ 1 112.9998 0.16
119.0608 C7H7N2+ 1 119.0604 3.32
120.0029 C7H4S+ 1 120.0028 1.06
121.0108 C7H5S+ 1 121.0106 0.85
122.0186 C7H6S+ 1 122.0185 0.88
123.0263 C7H7S+ 1 123.0263 0.02
124.0342 C7H8S+ 1 124.0341 0.95
124.9822 C2H6O2PS+ 1 124.9821 0.93
125.0055 C6H5OS+ 1 125.0056 -0.42
125.042 C7H9S+ 1 125.0419 0.58
126.0137 C6H6OS+ 1 126.0134 2.56
127.0156 C2H8O4P+ 1 127.0155 0.85
128.9771 CH6O3PS+ 1 128.977 1.1
134.0186 C8H6S+ 1 134.0185 0.8
135.0264 C8H7S+ 1 135.0263 0.61
136.0343 C8H8S+ 1 136.0341 1.08
137.0057 C7H5OS+ 1 137.0056 0.93
137.042 C8H9S+ 1 137.0419 0.31
138.0134 C7H6OS+ 1 138.0134 0.09
138.967 C6H3S2+ 1 138.9671 -0.42
138.9765 C6H4PS+ 1 138.9766 -0.61
139.0213 C7H7OS+ 1 139.0212 0.34
139.9749 C6H4S2+ 1 139.9749 -0.03
139.9847 C6H5PS+ 1 139.9844 2.29
140.9828 C6H5S2+ 1 140.9827 0.36
142.9928 C2H8O3PS+ 1 142.9926 1.41
150.9671 C7H3S2+ 1 150.9671 0.14
151.975 C7H4S2+ 1 151.9749 0.7
151.9845 C7H5PS+ 1 151.9844 0.53
152.9829 C7H5S2+ 1 152.9827 0.86
153.9906 C7H6S2+ 1 153.9905 0.56
154.9716 C6H4OPS+ 1 154.9715 0.52
166.9984 C8H7S2+ 1 166.9984 0.07
167.9794 C7H5OPS+ 1 167.9793 0.69
168.978 C7H5OS2+ 1 168.9776 2.29
168.9873 C7H6OPS+ 1 168.9871 0.78
170.9486 C6H4PS2+ 1 170.9487 -0.26
198.9436 C7H4OPS2+ 1 198.9436 0.4
202.9931 C7H8O3PS+ 1 202.9926 2.18
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
50.0152 152500.7 32
50.9995 15169 3
51.023 194349 41
52.0308 16831.5 3
53.0022 15401.7 3
53.0386 300480.3 64
55.0179 13134.1 2
57.9873 48042.7 10
58.9951 31115.7 6
59.9665 109982.9 23
61.0107 11453.9 2
62.0151 14488.1 3
62.0185 205570.6 44
62.9453 255971.7 55
62.9995 357126.1 76
63.023 165463.8 35
63.9436 69128.7 14
64.0308 49872.5 10
64.9788 118650.8 25
65.0386 1129888.5 243
66.0464 779059.8 167
67.0542 39212.9 8
68.9794 439727.6 94
69.9872 33233.3 7
70.995 118146.2 25
75.0231 7332.8 1
76.0307 100272.9 21
77.0386 446802.6 96
78.0464 1748255.1 376
78.9944 4634489 999
79.0542 458476.6 98
79.9481 8321.2 1
80.0022 10783.8 2
81.01 68427.1 14
81.0335 41842.2 9
81.0699 12778.3 2
81.9872 117816.2 25
82.995 13317.8 2
84.0029 167796.5 36
85.0106 37853 8
89.0386 572208.7 123
90.0465 93245.5 20
91.0543 1433775.6 309
92.0621 67578.7 14
93.0101 280355.3 60
93.0336 23396.9 5
94.0414 283383 61
94.9951 77424.3 16
95.0492 1095634.6 236
96.0028 96293.8 20
97.0053 238281.4 51
97.0107 1103731 237
98.0185 101939.7 21
98.9843 108690.6 23
100.9517 9169.7 1
102.0467 10821.1 2
103.0543 296610 63
104.0621 15004.7 3
105.0336 47878.6 10
105.0448 590455.3 127
105.07 196896.4 42
106.0415 10997.3 2
107.0493 125681.9 27
108.0029 463108.2 99
109.0108 1865612 402
110.0186 1111873.1 239
111.0206 45591.7 9
111.0264 43491.3 9
111.0441 9783.9 2
112.9998 135342.4 29
119.0608 12806.4 2
120.0029 12314.3 2
121.0108 1716172.9 369
122.0186 350334.3 75
123.0263 121826 26
124.0342 37876.4 8
124.9822 139422.2 30
125.0055 9840 2
125.042 53480.1 11
126.0137 12891.9 2
127.0156 1611385.6 347
128.9771 16269.4 3
134.0186 126470.2 27
135.0264 311345.4 67
136.0343 28534.3 6
137.0057 192824.4 41
137.042 11810.3 2
138.0134 36478 7
138.967 12920.9 2
138.9765 13695.8 2
139.0213 7903 1
139.9749 38207.1 8
139.9847 8415.8 1
140.9828 187868.1 40
142.9928 415736.3 89
150.9671 9548.4 2
151.975 7621 1
151.9845 10521.5 2
152.9829 1241551.9 267
153.9906 109254.2 23
154.9716 118978.6 25
166.9984 42671.8 9
167.9794 9743 2
168.978 46861.1 10
168.9873 792782.5 170
170.9486 28391.7 6
198.9436 33520.2 7
202.9931 7371.8 1
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