ACCESSION: MSBNK-Eawag-EQ370705
RECORD_TITLE: Fenthion-sulfoxide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$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-2900000000-47835a29f0fb8b4efe6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.82
58.995 C2H3S+ 1 58.995 0.38
59.9665 COS+ 1 59.9664 0.88
62.0185 C2H6S+ 1 62.0185 0.28
62.9453 PS+ 1 62.9453 0.41
62.9995 CH4OP+ 1 62.9994 0.67
63.9436 S2+ 1 63.9436 -0.21
64.9787 H2O2P+ 1 64.9787 0.12
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.28
67.0543 C5H7+ 1 67.0542 0.5
68.9793 C3HS+ 1 68.9793 0.04
69.9871 C3H2S+ 1 69.9872 -1.04
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.36
78.9943 CH4O2P+ 1 78.9943 0.1
80.0021 CH5O2P+ 1 80.0022 -0.59
81.01 CH6O2P+ 1 81.01 -0.03
84.0029 C4H4S+ 1 84.0028 0.8
89.0387 C7H5+ 1 89.0386 0.82
90.0465 C7H6+ 1 90.0464 1.54
91.0543 C7H7+ 1 91.0542 0.59
92.0621 C7H8+ 1 92.0621 0.74
93.0101 C2H6O2P+ 1 93.01 0.83
93.0336 C6H5O+ 1 93.0335 1.38
93.0699 C7H9+ 1 93.0699 0.04
94.0414 C6H6O+ 1 94.0413 0.47
94.9892 CH4O3P+ 1 94.9893 -0.81
95.0492 C6H7O+ 1 95.0491 0.51
96.0029 C5H4S+ 1 96.0028 0.49
97.005 CH6O3P+ 1 97.0049 1.47
97.0107 C5H5S+ 1 97.0106 0.33
98.0186 C5H6S+ 1 98.0185 0.79
98.9842 H4O4P+ 1 98.9842 -0.02
103.0543 C8H7+ 1 103.0542 0.52
104.0257 C7H4O+ 1 104.0257 0.52
104.0621 C8H8+ 1 104.0621 0.37
105.0335 C7H5O+ 1 105.0335 -0.2
105.0448 C6H5N2+ 1 105.0447 0.62
105.07 C8H9+ 1 105.0699 0.7
107.0492 C7H7O+ 1 107.0491 0.55
108.0028 C6H4S+ 1 108.0028 0.07
108.0569 C7H8O+ 1 108.057 -0.52
109.0053 C2H6O3P+ 1 109.0049 3.97
109.0107 C6H5S+ 1 109.0106 0.76
110.0185 C6H6S+ 1 110.0185 0.52
111.0204 C2H8O3P+ 1 111.0206 -1.6
111.0264 C6H7S+ 1 111.0263 0.65
111.0441 C6H7O2+ 1 111.0441 0.58
112.9999 CH6O4P+ 1 112.9998 0.43
121.0107 C7H5S+ 1 121.0106 0.52
121.0649 C8H9O+ 1 121.0648 0.98
122.0186 C7H6S+ 1 122.0185 0.63
122.0726 C8H10O+ 1 122.0726 0.19
123.0263 C7H7S+ 1 123.0263 0.43
124.0343 C7H8S+ 1 124.0341 1.27
124.9822 C2H6O2PS+ 1 124.9821 1.01
125.0421 C7H9S+ 1 125.0419 1.54
126.0135 C6H6OS+ 1 126.0134 1.05
127.0155 C2H8O4P+ 1 127.0155 0.38
128.9769 CH6O3PS+ 1 128.977 -0.22
134.0186 C8H6S+ 1 134.0185 0.88
135.0263 C8H7S+ 1 135.0263 0.09
135.9979 C7H4OS+ 1 135.9977 0.98
136.0343 C8H8S+ 1 136.0341 1.08
137.0056 C7H5OS+ 1 137.0056 0.57
137.042 C8H9S+ 1 137.0419 0.53
138.0135 C7H6OS+ 1 138.0134 0.53
138.0498 C8H10S+ 1 138.0498 -0.09
139.0213 C7H7OS+ 1 139.0212 0.42
139.9751 C6H4S2+ 1 139.9749 1.62
140.9828 C6H5S2+ 1 140.9827 0.79
141.0313 C3H10O4P+ 1 141.0311 1.41
141.9852 C2H7O3PS+ 1 141.9848 2.87
141.9906 C6H6S2+ 1 141.9905 0.4
142.9928 C2H8O3PS+ 1 142.9926 0.99
151.0577 C9H11S+ 1 151.0576 1.01
151.975 C7H4S2+ 1 151.9749 0.57
151.9846 C7H5PS+ 1 151.9844 1.45
152.9828 C7H5S2+ 1 152.9827 0.6
153.0369 C8H9OS+ 1 153.0369 0.51
153.9906 C7H6S2+ 1 153.9905 0.37
154.0446 C8H10OS+ 1 154.0447 -0.37
154.9717 C6H4OPS+ 1 154.9715 0.98
154.9984 C7H7S2+ 1 154.9984 0.33
155.0162 C7H7O2S+ 1 155.0161 0.6
157.0085 C3H10O3PS+ 1 157.0083 1.09
165.9908 C8H6S2+ 1 165.9905 1.36
166.9984 C8H7S2+ 1 166.9984 0.37
167.9699 C7H4OS2+ 1 167.9698 0.78
167.9795 C7H5OPS+ 1 167.9793 1.29
168.0062 C8H8S2+ 1 168.0062 0.22
168.0603 C9H12OS+ 1 168.0603 -0.1
168.9778 C7H5OS2+ 1 168.9776 1.05
168.9872 C7H6OPS+ 1 168.9871 0.42
169.0141 C8H9S2+ 1 169.014 0.6
169.9856 C7H6OS2+ 1 169.9855 0.6
169.995 C7H7OPS+ 1 169.995 0.21
170.0219 C8H10S2+ 1 170.0218 0.57
170.9934 C7H7OS2+ 1 170.9933 0.57
184.0376 C9H12S2+ 1 184.0375 0.74
184.982 C7H6O2PS+ 1 184.9821 -0.51
185.0362 C8H10O3P+ 1 185.0362 0.12
186.9438 C6H4OPS2+ 1 186.9436 1.39
186.9981 C7H8O2PS+ 1 186.9977 2.23
198.9439 C7H4OPS2+ 1 198.9436 1.56
198.9979 C8H8O2PS+ 1 198.9977 0.99
199.0521 C9H12O3P+ 1 199.0519 1.17
200.0057 C8H9O2PS+ 1 200.0055 0.61
200.9594 C7H6OPS2+ 1 200.9592 0.9
202.9928 C7H8O3PS+ 1 202.9926 0.65
213.0135 C9H10O2PS+ 1 213.0134 0.73
214.9391 C7H4O2PS2+ 1 214.9385 3
214.9927 C8H8O3PS+ 1 214.9926 0.38
215.9465 C7H5O2PS2+ 1 215.9463 0.88
216.9543 C7H6O2PS2+ 1 216.9541 0.9
217.0085 C8H10O3PS+ 1 217.0083 0.88
218.016 C8H11O3PS+ 1 218.0161 -0.57
230.9701 C8H8O2PS2+ 1 230.9698 1.24
231.024 C9H12O3PS+ 1 231.0239 0.35
232.0318 C9H13O3PS+ 1 232.0318 0.24
245.9932 C9H11O2PS2+ 1 245.9933 -0.2
246.9646 C8H8O3PS2+ 1 246.9647 -0.48
248.9803 C8H10O3PS2+ 1 248.9803 -0.04
262.996 C9H12O3PS2+ 1 262.996 -0.15
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
53.0386 174752.1 9
58.995 41783.7 2
59.9665 37867.8 1
62.0185 244050 12
62.9453 47876.2 2
62.9995 205050.4 10
63.9436 93274.1 4
64.9787 157926.3 8
65.0386 95355.2 4
66.0464 207408.8 10
67.0543 49257.8 2
68.9793 34217.7 1
69.9871 48561.5 2
77.0385 237997.5 12
78.0464 2333256.5 120
78.9943 6349400 328
80.0021 89139.7 4
81.01 57854.9 2
84.0029 73864.3 3
89.0387 168484.1 8
90.0465 202603.4 10
91.0543 1065270.5 55
92.0621 257791.6 13
93.0101 1099792.2 56
93.0336 88069.8 4
93.0699 93780.4 4
94.0414 208167.6 10
94.9892 55920.2 2
95.0492 790569.3 40
96.0029 68570.9 3
97.005 267746 13
97.0107 263459.9 13
98.0186 184412.3 9
98.9842 73307.8 3
103.0543 278519.2 14
104.0257 37168.2 1
104.0621 577229.4 29
105.0335 95707 4
105.0448 431467.1 22
105.07 1792621.5 92
107.0492 151629.6 7
108.0028 181012.8 9
108.0569 71679.2 3
109.0053 120772.1 6
109.0107 1624425 84
110.0185 1495952.8 77
111.0204 52888.7 2
111.0264 974876.9 50
111.0441 49197.3 2
112.9999 271162.5 14
121.0107 879426.8 45
121.0649 229047.6 11
122.0186 689815.2 35
122.0726 98024.5 5
123.0263 619651 32
124.0343 320653.2 16
124.9822 2161915.2 111
125.0421 179287.7 9
126.0135 161034.6 8
127.0155 19308090 999
128.9769 41058.6 2
134.0186 159888.4 8
135.0263 605685 31
135.9979 99625.1 5
136.0343 311617.8 16
137.0056 739449.7 38
137.042 302163.5 15
138.0135 263692.2 13
138.0498 180280.4 9
139.0213 433081.9 22
139.9751 38342.3 1
140.9828 337407.7 17
141.0313 80967.1 4
141.9852 20221.9 1
141.9906 390788.1 20
142.9928 4591694 237
151.0577 220623.5 11
151.975 67736 3
151.9846 28906.5 1
152.9828 3140166.5 162
153.0369 202747.2 10
153.9906 681274.8 35
154.0446 128912.1 6
154.9717 85327.6 4
154.9984 262266.4 13
155.0162 83235.4 4
157.0085 71129.2 3
165.9908 43096.8 2
166.9984 157227.8 8
167.9699 53043.7 2
167.9795 101601.3 5
168.0062 89302.2 4
168.0603 47765.2 2
168.9778 400560.1 20
168.9872 1537875.1 79
169.0141 1477399.5 76
169.9856 447580.4 23
169.995 261998 13
170.0219 231024.2 11
170.9934 155698 8
184.0376 34159.5 1
184.982 45190.1 2
185.0362 31422.2 1
186.9438 40980 2
186.9981 29318.2 1
198.9439 126919.3 6
198.9979 33750.1 1
199.0521 123518.8 6
200.0057 713105.4 36
200.9594 101256.9 5
202.9928 142240.9 7
213.0135 51192.7 2
214.9391 19383.5 1
214.9927 44811.8 2
215.9465 82892.2 4
216.9543 43103.4 2
217.0085 89709.3 4
218.016 30465.8 1
230.9701 192067.1 9
231.024 78042.8 4
232.0318 61054.4 3
245.9932 53689.3 2
246.9646 34916.5 1
248.9803 47980.4 2
262.996 148680.8 7
//
