ACCESSION: MSBNK-Eawag-EQ359904
RECORD_TITLE: Fenthion-sulfone; 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 3599
CH$NAME: Fenthion-sulfone
CH$NAME: Fenthione sulphone
CH$NAME: O,O-Dimethyl O-[3-methyl-4-(methylsulfonyl)phenyl] phosphorothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O5PS2
CH$EXACT_MASS: 310.00985
CH$SMILES: CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C
CH$IUPAC: InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3
CH$LINK: CAS
3761-42-0
CH$LINK: PUBCHEM
CID:19578
CH$LINK: INCHIKEY
ZDHYERRNXRANLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
18445
CH$LINK: COMPTOX
DTXSID6041975
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 311.0163
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0171
MS$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-d0cc12e0887a6bd34ff8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
53.0385 C4H5+ 1 53.0386 -0.69
55.0178 C3H3O+ 1 55.0178 -0.38
58.995 C2H3S+ 1 58.995 -0.81
59.9664 COS+ 1 59.9664 -0.62
61.0107 C2H5S+ 1 61.0106 0.2
62.0184 C2H6S+ 1 62.0185 -0.53
62.9452 PS+ 1 62.9453 -1.18
62.9899 CH3OS+ 1 62.9899 -0.67
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.48
67.0542 C5H7+ 1 67.0542 -0.84
70.9949 C3H3S+ 1 70.995 -0.95
74.9897 C2H3OS+ 1 74.9899 -2.7
77.0385 C6H5+ 1 77.0386 -1.51
78.0134 C2H6OS+ 1 78.0134 0.16
78.0463 C6H6+ 1 78.0464 -0.79
78.9943 CH4O2P+ 1 78.9943 -0.92
79.0542 C6H7+ 1 79.0542 -0.97
81.0099 CH6O2P+ 1 81.01 -1.14
81.0334 C5H5O+ 1 81.0335 -1
84.0029 C4H4S+ 1 84.0028 0.92
85.0106 C4H5S+ 1 85.0106 -0.44
89.0386 C7H5+ 1 89.0386 0.26
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 -0.4
92.062 C7H8+ 1 92.0621 -0.45
93.01 C2H6O2P+ 1 93.01 -0.35
93.0335 C6H5O+ 1 93.0335 -0.23
93.0698 C7H9+ 1 93.0699 -0.5
94.0413 C6H6O+ 1 94.0413 -0.28
94.962 CH3OS2+ 1 94.962 -0.03
94.9715 CH4OPS+ 1 94.9715 0.01
95.0491 C6H7O+ 1 95.0491 -0.43
97.0049 CH6O3P+ 1 97.0049 0.44
97.0106 C5H5S+ 1 97.0106 -0.59
98.0183 C5H6S+ 1 98.0185 -1.86
99.0263 C5H7S+ 1 99.0263 0.02
103.0542 C8H7+ 1 103.0542 -0.26
104.062 C8H8+ 1 104.0621 -0.69
105.0335 C7H5O+ 1 105.0335 -0.3
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 -0.16
106.0413 C7H6O+ 1 106.0413 -0.53
107.0491 C7H7O+ 1 107.0491 -0.67
108.0026 C6H4S+ 1 108.0028 -1.97
108.0567 C7H8O+ 1 108.057 -2.09
109.0049 C2H6O3P+ 1 109.0049 0.03
109.0106 C6H5S+ 1 109.0106 -0.53
109.0647 C7H9O+ 1 109.0648 -0.47
110.0184 C6H6S+ 1 110.0185 -0.57
110.9664 CH4O2PS+ 1 110.9664 -0.3
111.0263 C6H7S+ 1 111.0263 -0.43
112.9998 CH6O4P+ 1 112.9998 -0.55
119.0491 C8H7O+ 1 119.0491 -0.26
119.0603 C7H7N2+ 1 119.0604 -0.21
120.0568 C8H8O+ 1 120.057 -1.14
121.0106 C7H5S+ 1 121.0106 -0.48
121.0284 C7H5O2+ 1 121.0284 -0.46
121.0648 C8H9O+ 1 121.0648 -0.26
122.0185 C7H6S+ 1 122.0185 -0.1
122.0362 C7H6O2+ 1 122.0362 -0.33
122.0726 C8H10O+ 1 122.0726 -0.38
123.0263 C7H7S+ 1 123.0263 -0.39
123.0439 C7H7O2+ 1 123.0441 -0.94
124.0341 C7H8S+ 1 124.0341 -0.02
124.9821 C2H6O2PS+ 1 124.9821 -0.11
126.0133 C6H6OS+ 1 126.0134 -0.53
127.0154 C2H8O4P+ 1 127.0155 -0.57
128.9768 CH6O3PS+ 1 128.977 -1.69
135.0262 C8H7S+ 1 135.0263 -0.65
135.9978 C7H4OS+ 1 135.9977 0.24
136.0341 C8H8S+ 1 136.0341 0.05
137.0055 C7H5OS+ 1 137.0056 -0.16
137.0419 C8H9S+ 1 137.0419 -0.28
138.0133 C7H6OS+ 1 138.0134 -0.34
138.0497 C8H10S+ 1 138.0498 -0.24
139.0212 C7H7OS+ 1 139.0212 -0.3
139.9844 C6H5PS+ 1 139.9844 0.15
141.031 C3H10O4P+ 1 141.0311 -0.65
141.0368 C7H9OS+ 1 141.0369 -0.16
142.9926 C2H8O3PS+ 1 142.9926 -0.2
151.0212 C8H7OS+ 1 151.0212 0.12
151.9842 C7H5PS+ 1 151.9844 -1.24
152.0289 C8H8OS+ 1 152.029 -1.17
152.9827 C7H5S2+ 1 152.9827 -0.45
152.9923 C7H6PS+ 1 152.9922 0.69
153.01 C7H6O2P+ 1 153.01 -0.28
153.0368 C8H9OS+ 1 153.0369 -0.41
154.0082 C7H6O2S+ 1 154.0083 -0.99
154.0449 C8H10OS+ 1 154.0447 1.25
154.9716 C6H4OPS+ 1 154.9715 0.59
155.0162 C7H7O2S+ 1 155.0161 0.34
155.0256 C7H8O2P+ 1 155.0256 -0.6
157.0083 C3H10O3PS+ 1 157.0083 0.07
165.9904 C8H6S2+ 2 165.9905 -1.05
166.9985 C8H7S2+ 1 166.9984 0.55
167.0255 C8H8O2P+ 1 167.0256 -0.67
167.9793 C7H5OPS+ 1 167.9793 -0.32
168.9871 C7H6OPS+ 1 168.9871 -0.41
169.9949 C7H7OPS+ 1 169.995 -0.43
170.9933 C7H7OS2+ 1 170.9933 0.39
173.0361 C7H10O3P+ 1 173.0362 -0.39
181.995 C8H7OPS+ 1 181.995 0.14
182.9664 C7H4O2PS+ 1 182.9664 -0.02
183.9742 C7H5O2PS+ 1 183.9742 -0.32
184.982 C7H6O2PS+ 1 184.9821 -0.18
185.0267 C8H9O3S+ 1 185.0267 -0.12
185.0363 C8H10O3P+ 1 185.0362 0.29
185.9898 C7H7O2PS+ 1 185.9899 -0.26
186.9976 C7H8O2PS+ 1 186.9977 -0.39
187.0422 C8H11O3S+ 1 187.0423 -0.7
187.0513 C8H12O3P+ 1 187.0519 -2.87
197.0378 C8H9N2O2S+ 2 197.0379 -0.58
198.9436 C7H4OPS2+ 1 198.9436 0
199.0517 C9H12O3P+ 1 199.0519 -0.89
200.0055 C8H9O2PS+ 1 200.0055 -0.34
200.9771 C7H6O3PS+ 1 200.977 0.71
201.0037 C8H9O2S2+ 1 201.0038 -0.84
201.0133 C8H10O2PS+ 1 201.0134 -0.42
201.058 C9H13O3S+ 1 201.058 0.14
202.9925 C7H8O3PS+ 1 202.9926 -0.78
214.9927 C8H8O3PS+ 1 214.9926 0.47
216.0006 C8H9O3PS+ 1 216.0005 0.73
216.0274 C9H12O2S2+ 1 216.0273 0.5
216.9542 C7H6O2PS2+ 1 216.9541 0.12
217.0079 C8H10O3PS+ 1 217.0083 -1.65
217.0352 C9H13O2S2+ 1 217.0351 0.38
217.0626 C9H14O4P+ 1 217.0624 0.77
218.0165 C8H11O3PS+ 1 218.0161 2
219.024 C8H12O3PS+ 1 219.0239 0.24
230.97 C8H8O2PS2+ 1 230.9698 0.76
231.0238 C9H12O3PS+ 1 231.0239 -0.73
232.0313 C9H13O3PS+ 1 232.0318 -1.87
233.0396 C9H14O3PS+ 1 233.0396 0.01
246.9647 C8H8O3PS2+ 1 246.9647 -0.2
247.0188 C9H12O4PS+ 1 247.0188 -0.13
248.9804 C8H10O3PS2+ 1 248.9803 0.08
264.9749 C8H10O4PS2+ 1 264.9753 -1.56
278.991 C9H12O4PS2+ 1 278.9909 0.17
297.0009 C9H14O5PS2+ 1 297.0015 -1.88
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
51.0228 129794.9 1
53.0385 635170.9 5
55.0178 139725.7 1
58.995 536991.8 4
59.9664 375883.1 3
61.0107 138745.8 1
62.0184 6127163.5 53
62.9452 810858.6 7
62.9899 901528 7
65.0385 8146956 71
66.0464 1163056.1 10
67.0542 2755608.8 24
70.9949 143785.4 1
74.9897 138735 1
77.0385 1913300 16
78.0134 937687 8
78.0463 4904111.5 43
78.9943 64188816 563
79.0542 6411366 56
81.0099 114570.1 1
81.0334 132006.9 1
84.0029 152937.8 1
85.0106 469438.4 4
89.0386 408079.1 3
90.0464 542875.2 4
91.0542 12196828 107
92.062 3752284.5 32
93.01 1841727.5 16
93.0335 3823212.5 33
93.0698 2455663.2 21
94.0413 4918530 43
94.962 422992.9 3
94.9715 336528.6 2
95.0491 3773785.5 33
97.0049 1327512.5 11
97.0106 1856726.6 16
98.0183 644994.2 5
99.0263 661084.8 5
103.0542 3211843.5 28
104.062 10139003 89
105.0335 2112488.2 18
105.0448 1265835.8 11
105.0699 23515514 206
106.0413 1030147.1 9
107.0491 3993487.8 35
108.0026 306409.5 2
108.0567 758988.9 6
109.0049 2966236.5 26
109.0106 2290126 20
109.0647 932978.1 8
110.0184 1363495.1 11
110.9664 458637.9 4
111.0263 4492140 39
112.9998 128679.5 1
119.0491 731489.4 6
119.0603 515072.3 4
120.0568 682148.1 5
121.0106 3581776.5 31
121.0284 1329310.6 11
121.0648 5143037 45
122.0185 4415883.5 38
122.0362 2995551 26
122.0726 1848385.1 16
123.0263 11611122 101
123.0439 2636488.2 23
124.0341 2685934.8 23
124.9821 62667496 550
126.0133 1056120.1 9
127.0154 113797992 999
128.9768 183536.4 1
135.0262 2804307 24
135.9978 752280.5 6
136.0341 3959808 34
137.0055 2005888.1 17
137.0419 14318937 125
138.0133 2764480 24
138.0497 2922466 25
139.0212 52905124 464
139.9844 847569.6 7
141.031 624515.4 5
141.0368 490103.3 4
142.9926 78520784 689
151.0212 295634.2 2
151.9842 767720.1 6
152.0289 654329 5
152.9827 782247.4 6
152.9923 453711.7 3
153.01 414920.8 3
153.0368 457955.5 4
154.0082 1248222.8 10
154.0449 367679.8 3
154.9716 964702.1 8
155.0162 351421.1 3
155.0256 513090.8 4
157.0083 2824266.5 24
165.9904 283533.3 2
166.9985 182030.4 1
167.0255 527621.6 4
167.9793 13884661 121
168.9871 25351984 222
169.9949 14385360 126
170.9933 180531.1 1
173.0361 1020254.3 8
181.995 737603.6 6
182.9664 2242866.5 19
183.9742 1364183.6 11
184.982 1245877.2 10
185.0267 1413941.6 12
185.0363 899017.9 7
185.9898 1117483.2 9
186.9976 1742938.8 15
187.0422 618900.6 5
187.0513 150908.4 1
197.0378 2357039 20
198.9436 595122.1 5
199.0517 1199205 10
200.0055 16592086 145
200.9771 602056 5
201.0037 2031012.6 17
201.0133 1962297.5 17
201.058 737755.7 6
202.9925 2002061.8 17
214.9927 183568.2 1
216.0006 1014243 8
216.0274 1849591.5 16
216.9542 765175.5 6
217.0079 549942.9 4
217.0352 2770500.8 24
217.0626 155235.1 1
218.0165 173388.3 1
219.024 2424223.2 21
230.97 583031.9 5
231.0238 422081.6 3
232.0313 311119 2
233.0396 465040.9 4
246.9647 11362859 99
247.0188 976310.1 8
248.9804 162293.5 1
264.9749 1219408.1 10
278.991 2091669.5 18
297.0009 554046.4 4
//
