ACCESSION: MSBNK-Eawag-EQ359906
RECORD_TITLE: Fenthion-sulfone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$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-9800000000-671c9c8b2d326c2330ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0229 C4H3+ 1 51.0229 -0.91
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 0.06
57.9871 C2H2S+ 1 57.9872 -1.25
58.995 C2H3S+ 1 58.995 -0.13
59.9664 COS+ 1 59.9664 -0.62
61.0106 C2H5S+ 1 61.0106 0.04
62.0185 C2H6S+ 1 62.0185 -0.36
62.9453 PS+ 1 62.9453 -0.38
62.9899 CH3OS+ 1 62.9899 -0.35
62.9994 CH4OP+ 1 62.9994 -0.28
63.0228 C5H3+ 1 63.0229 -1.69
63.9435 S2+ 1 63.9436 -1.15
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.33
67.0542 C5H7+ 1 67.0542 -0.4
67.9892 C3O2+ 1 67.9893 -0.89
68.9793 C3HS+ 1 68.9793 -0.83
70.995 C3H3S+ 1 70.995 -0.53
73.0105 C3H5S+ 1 73.0106 -1.61
74.9899 C2H3OS+ 1 74.9899 -0.83
77.0385 C6H5+ 1 77.0386 -0.99
78.0134 C2H6OS+ 1 78.0134 -0.09
78.0464 C6H6+ 1 78.0464 -0.41
78.9943 CH4O2P+ 1 78.9943 -0.79
79.0542 C6H7+ 1 79.0542 -0.97
80.0621 C6H8+ 1 80.0621 0.23
81.01 CH6O2P+ 1 81.01 -0.15
81.0335 C5H5O+ 1 81.0335 -0.39
81.9871 C4H2S+ 1 81.9872 -1.01
82.9949 C4H3S+ 1 82.995 -1.54
84.0028 C4H4S+ 1 84.0028 -0.15
84.9742 C3HOS+ 1 84.9743 -0.14
85.0106 C4H5S+ 1 85.0106 -0.44
89.0385 C7H5+ 1 89.0386 -0.52
90.0465 C7H6+ 1 90.0464 0.76
91.0542 C7H7+ 1 91.0542 -0.07
92.062 C7H8+ 1 92.0621 -0.45
93.01 C2H6O2P+ 1 93.01 0.19
93.0335 C6H5O+ 1 93.0335 -0.34
93.0698 C7H9+ 1 93.0699 -0.39
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.33
96.0028 C5H4S+ 1 96.0028 0.18
96.0123 C5H5P+ 1 96.0123 -0.5
97.005 CH6O3P+ 1 97.0049 0.55
97.0106 C5H5S+ 1 97.0106 -0.18
98.0184 C5H6S+ 1 98.0185 -0.94
98.9841 H4O4P+ 1 98.9842 -0.32
99.0264 C5H7S+ 1 99.0263 0.83
102.0463 C8H6+ 1 102.0464 -1.39
103.0542 C8H7+ 1 103.0542 -0.65
104.062 C8H8+ 1 104.0621 -0.59
105.0335 C7H5O+ 1 105.0335 -0.01
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0699 C8H9+ 1 105.0699 -0.16
106.0413 C7H6O+ 1 106.0413 -0.34
107.0045 C6H4P+ 1 107.0045 -0.12
107.0126 C6H3O2+ 1 107.0128 -0.99
107.0491 C7H7O+ 1 107.0491 -0.39
108.0028 C6H4S+ 1 108.0028 -0.39
108.0122 C6H5P+ 1 108.0123 -1.28
108.0569 C7H8O+ 1 108.057 -0.8
109.0047 C2H6O3P+ 1 109.0049 -2.27
109.0106 C6H5S+ 1 109.0106 -0.07
109.0648 C7H9O+ 1 109.0648 -0.2
110.0185 C6H6S+ 1 110.0185 0.07
110.9899 C5H3OS+ 1 110.9899 -0.02
111.0263 C6H7S+ 1 111.0263 -0.34
112.9997 CH6O4P+ 1 112.9998 -0.72
113.0152 C5H6OP+ 1 113.0151 0.73
119.0493 C8H7O+ 1 119.0491 1
119.0606 C7H7N2+ 1 119.0604 1.81
121.0106 C7H5S+ 1 121.0106 -0.23
121.0283 C7H5O2+ 1 121.0284 -0.54
121.0647 C8H9O+ 1 121.0648 -0.42
122.0185 C7H6S+ 1 122.0185 -0.1
122.0362 C7H6O2+ 1 122.0362 -0.09
123.0263 C7H7S+ 1 123.0263 -0.31
123.0441 C7H7O2+ 1 123.0441 0.36
123.9978 C6H4OS+ 1 123.9977 0.67
124.0341 C7H8S+ 1 124.0341 -0.26
124.9821 C2H6O2PS+ 1 124.9821 -0.11
126.0135 C6H6OS+ 1 126.0134 0.5
127.0154 C2H8O4P+ 1 127.0155 -0.25
128.9769 CH6O3PS+ 1 128.977 -0.92
134.0184 C8H6S+ 1 134.0185 -0.47
135.0262 C8H7S+ 1 135.0263 -0.43
135.9975 C7H4OS+ 1 135.9977 -1.45
136.0075 C7H5OP+ 1 136.0073 1.6
136.034 C8H8S+ 1 136.0341 -0.98
137.0056 C7H5OS+ 1 137.0056 0.06
137.0145 C7H6OP+ 1 137.0151 -4.51
137.0419 C8H9S+ 1 137.0419 -0.28
138.0133 C7H6OS+ 1 138.0134 -0.34
138.0496 C8H10S+ 1 138.0498 -1.32
138.9766 C6H4PS+ 1 138.9766 -0.25
139.0212 C7H7OS+ 1 139.0212 -0.23
139.9843 C6H5PS+ 1 139.9844 -0.49
141.0311 C3H10O4P+ 1 141.0311 -0.23
142.9926 C2H8O3PS+ 1 142.9926 0.01
151.9844 C7H5PS+ 1 151.9844 0.2
152.0291 C8H8OS+ 1 152.029 0.35
152.9827 C7H5S2+ 1 152.9827 -0.45
152.9924 C7H6PS+ 1 152.9922 0.89
153.0003 C7H5O2S+ 1 153.0005 -0.83
153.0099 C7H6O2P+ 1 153.01 -0.54
154.0083 C7H6O2S+ 1 154.0083 0.18
154.9715 C6H4OPS+ 1 154.9715 -0.31
157.0083 C3H10O3PS+ 1 157.0083 0.07
159.0201 C6H8O3P+ 1 159.0206 -2.62
166.9718 C7H4OPS+ 1 166.9715 1.98
167.0255 C8H8O2P+ 1 167.0256 -0.79
167.9793 C7H5OPS+ 1 167.9793 -0.08
168.9871 C7H6OPS+ 1 168.9871 -0.11
169.995 C7H7OPS+ 1 169.995 -0.08
170.9484 C6H4PS2+ 2 170.9487 -1.79
172.9821 C6H6O2PS+ 1 172.9821 0.44
182.9665 C7H4O2PS+ 1 182.9664 0.25
183.9739 C7H5O2PS+ 1 183.9742 -1.73
184.9821 C7H6O2PS+ 1 184.9821 0.04
185.9898 C7H7O2PS+ 1 185.9899 -0.31
186.9976 C7H8O2PS+ 1 186.9977 -0.45
198.9438 C7H4OPS2+ 1 198.9436 1.01
200.0056 C8H9O2PS+ 1 200.0055 0.31
202.9923 C7H8O3PS+ 1 202.9926 -1.52
216.0272 C9H12O2S2+ 1 216.0273 -0.75
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
50.015 675582.8 10
51.0229 692761.4 10
52.0308 68173.9 1
53.0022 284340.2 4
53.0386 2548532.2 39
55.0178 1135569.1 17
55.0542 252105.6 3
57.9871 259606.9 4
58.995 620518.2 9
59.9664 1313395.9 20
61.0106 122661.8 1
62.0185 5390214.5 84
62.9453 4828264 75
62.9899 2067526.5 32
62.9994 1428814.2 22
63.0228 639976.2 9
63.9435 92738.8 1
65.0386 16451728 256
66.0464 5441338 84
67.0542 7954167.5 124
67.9892 79327.7 1
68.9793 388469.7 6
70.995 1104068.8 17
73.0105 120245.9 1
74.9899 102173.8 1
77.0385 6780374 105
78.0134 552839.1 8
78.0464 10480148 163
78.9943 64036556 999
79.0542 9499389 148
80.0621 237098.2 3
81.01 324972.4 5
81.0335 394455.2 6
81.9871 146759.6 2
82.9949 123132.8 1
84.0028 862417.4 13
84.9742 365109 5
85.0106 667148.2 10
89.0385 3057206.5 47
90.0465 970261.4 15
91.0542 19259746 300
92.062 2594784.5 40
93.01 3629868 56
93.0335 1644568.2 25
93.0698 1542847.1 24
94.0413 7682804 119
95.0491 14874868 232
96.0028 134069.1 2
96.0123 89940.1 1
97.005 1945289.6 30
97.0106 3575850.8 55
98.0184 671485.6 10
98.9841 471348.8 7
99.0264 249432.7 3
102.0463 90555.1 1
103.0542 5560926.5 86
104.062 2074189.2 32
105.0335 2428655.8 37
105.0447 5685003.5 88
105.0699 8239134.5 128
106.0413 993680.5 15
107.0045 1175235.6 18
107.0126 376028.8 5
107.0491 4121572.2 64
108.0028 1535400.5 23
108.0122 302627.3 4
108.0569 775758.5 12
109.0047 289622.8 4
109.0106 3652021 56
109.0648 374865.2 5
110.0185 1774041.9 27
110.9899 335816.7 5
111.0263 6543996.5 102
112.9997 154488.2 2
113.0152 68986.6 1
119.0493 527215.6 8
119.0606 111467.7 1
121.0106 10072467 157
121.0283 838470.4 13
121.0647 1358661.4 21
122.0185 3728737.8 58
122.0362 344506.8 5
123.0263 5423402.5 84
123.0441 568238.9 8
123.9978 111869 1
124.0341 1161821.9 18
124.9821 9791161 152
126.0135 451568.8 7
127.0154 30300980 472
128.9769 810789.6 12
134.0184 310650.9 4
135.0262 2996251.2 46
135.9975 236402 3
136.0075 123443.2 1
136.034 262732.2 4
137.0056 3531212.2 55
137.0145 809368.1 12
137.0419 1085989.6 16
138.0133 840023.8 13
138.0496 135680.7 2
138.9766 1164325.9 18
139.0212 12063919 188
139.9843 3815593.8 59
141.0311 75236.3 1
142.9926 15627410 243
151.9844 1606201.1 25
152.0291 93711.5 1
152.9827 110998.9 1
152.9924 326243.6 5
153.0003 141684.6 2
153.0099 413754.7 6
154.0083 275389.6 4
154.9715 2527329.5 39
157.0083 333200.2 5
159.0201 70299.7 1
166.9718 121837.5 1
167.0255 127787.5 1
167.9793 6784167.5 105
168.9871 21741932 339
169.995 1242726.4 19
170.9484 73059.5 1
172.9821 94185.6 1
182.9665 858076.2 13
183.9739 113328 1
184.9821 457164.3 7
185.9898 387204.2 6
186.9976 158132.9 2
198.9438 115713.3 1
200.0056 97146.2 1
202.9923 641672.5 10
216.0272 77616.4 1
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