ACCESSION: MSBNK-Eawag-EQ359907
RECORD_TITLE: Fenthion-sulfone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$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: splash10-00or-9300000000-12f453e946540d562c89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.13
52.0307 C4H4+ 1 52.0308 -0.8
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.06
53.9974 C2NO+ 1 53.9974 0
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.12
56.9794 C2HS+ 1 56.9793 1.1
57.9872 C2H2S+ 1 57.9872 0.13
58.995 C2H3S+ 1 58.995 -0.13
59.9664 COS+ 1 59.9664 -0.28
61.0106 C2H5S+ 1 61.0106 -1.27
62.0151 C5H2+ 1 62.0151 -0.35
62.0184 C2H6S+ 1 62.0185 -0.53
62.9453 PS+ 1 62.9453 -0.38
62.9899 CH3OS+ 1 62.9899 -0.19
62.9994 CH4OP+ 1 62.9994 -0.28
63.0229 C5H3+ 1 63.0229 -0.42
63.9436 S2+ 1 63.9436 -0.37
64.0307 C5H4+ 1 64.0308 -0.81
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.63
67.0542 C5H7+ 1 67.0542 -0.55
67.9892 C3O2+ 1 67.9893 -0.89
68.9793 C3HS+ 1 68.9793 -0.98
69.9872 C3H2S+ 1 69.9872 -0.04
70.9949 C3H3S+ 1 70.995 -0.81
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 -0.53
78.9943 CH4O2P+ 1 78.9943 -0.79
79.0542 C6H7+ 1 79.0542 -0.84
79.9479 HOPS+ 1 79.948 -1.3
80.0619 C6H8+ 1 80.0621 -1.39
81.01 CH6O2P+ 1 81.01 -0.52
81.0335 C5H5O+ 1 81.0335 -0.39
81.9872 C4H2S+ 1 81.9872 -0.03
82.9949 C4H3S+ 1 82.995 -1.17
84.0028 C4H4S+ 1 84.0028 -0.39
84.9742 C3HOS+ 1 84.9743 -1.2
85.0105 C4H5S+ 1 85.0106 -1.62
89.0385 C7H5+ 1 89.0386 -0.52
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 -0.29
92.062 C7H8+ 1 92.0621 -1
93.01 C2H6O2P+ 1 93.01 0.08
93.0336 C6H5O+ 1 93.0335 0.63
93.0699 C7H9+ 1 93.0699 0.14
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.33
96.0027 C5H4S+ 1 96.0028 -1.17
96.0124 C5H5P+ 1 96.0123 0.54
97.0051 CH6O3P+ 1 97.0049 1.89
97.0106 C5H5S+ 1 97.0106 -0.18
98.0185 C5H6S+ 1 98.0185 0.08
98.9841 H4O4P+ 1 98.9842 -0.52
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 -0.55
104.0619 C8H8+ 1 104.0621 -0.98
105.0335 C7H5O+ 1 105.0335 0.08
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 0.13
106.0413 C7H6O+ 1 106.0413 0.32
107.0045 C6H4P+ 1 107.0045 -0.22
107.0491 C7H7O+ 1 107.0491 -0.29
108.0028 C6H4S+ 1 108.0028 -0.67
109.0106 C6H5S+ 1 109.0106 -0.16
110.0184 C6H6S+ 1 110.0185 -0.93
110.9899 C5H3OS+ 1 110.9899 -0.11
111.0205 C2H8O3P+ 1 111.0206 -0.88
111.0262 C6H7S+ 1 111.0263 -0.7
112.9998 CH6O4P+ 1 112.9998 -0.55
113.0151 C5H6OP+ 1 113.0151 0.46
119.0491 C8H7O+ 1 119.0491 -0.18
119.0603 C7H7N2+ 1 119.0604 -0.54
121.0106 C7H5S+ 1 121.0106 -0.23
122.0184 C7H6S+ 1 122.0185 -0.35
123.0262 C7H7S+ 1 123.0263 -0.47
123.9977 C6H4OS+ 1 123.9977 0.1
124.982 C2H6O2PS+ 1 124.9821 -0.27
125.0056 C6H5OS+ 1 125.0056 0.22
127.0154 C2H8O4P+ 1 127.0155 -0.41
128.9769 CH6O3PS+ 1 128.977 -0.3
134.0185 C8H6S+ 1 134.0185 0.35
135.0262 C8H7S+ 1 135.0263 -1.02
136.0072 C7H5OP+ 1 136.0073 -0.31
137.0055 C7H5OS+ 1 137.0056 -0.53
137.0149 C7H6OP+ 1 137.0151 -1.44
138.0137 C7H6OS+ 1 138.0134 2.27
138.9765 C6H4PS+ 1 138.9766 -0.46
139.0212 C7H7OS+ 1 139.0212 -0.3
139.9843 C6H5PS+ 1 139.9844 -0.78
142.9926 C2H8O3PS+ 1 142.9926 0.01
151.9845 C7H5PS+ 1 151.9844 0.33
153.0103 C7H6O2P+ 1 153.01 2.21
154.9715 C6H4OPS+ 1 154.9715 -0.19
167.9793 C7H5OPS+ 1 167.9793 0.1
168.9871 C7H6OPS+ 1 168.9871 -0.29
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
50.0151 3021696.2 103
51.0229 3675237.2 125
52.0307 408405.1 13
53.0022 714977.4 24
53.0386 5203078.5 177
53.9974 80081.7 2
55.0178 1758901.6 60
55.0542 243436.3 8
56.9794 82664.1 2
57.9872 590622.2 20
58.995 824124.9 28
59.9664 1829596 62
61.0106 150869 5
62.0151 435397.2 14
62.0184 2390165.2 81
62.9453 8564727 292
62.9899 1734912 59
62.9994 3234427.5 110
63.0229 3236784.8 110
63.9436 147725 5
64.0307 743872.1 25
65.0386 20165730 689
66.0464 7883994.5 269
67.0542 6881631 235
67.9892 89659.2 3
68.9793 1891328.9 64
69.9872 307914.7 10
70.9949 2617550.2 89
76.0307 267611.2 9
77.0385 9240958 316
78.0464 12526937 428
78.9943 29210394 999
79.0542 7741686 264
79.9479 133435.2 4
80.0619 119407.9 4
81.01 569078.6 19
81.0335 600337.8 20
81.9872 621731.2 21
82.9949 399911.9 13
84.0028 975524.8 33
84.9742 463457 15
85.0105 555719.6 19
89.0385 7838123.5 268
90.0465 734510.8 25
91.0542 16910532 578
92.062 533276.1 18
93.01 2904523.2 99
93.0336 663885.2 22
93.0699 238702.3 8
94.0413 3455388.5 118
95.0491 15849214 542
96.0027 734058.6 25
96.0124 482107.4 16
97.0051 1061443.5 36
97.0106 4993174.5 170
98.0185 280444.4 9
98.9841 263757.3 9
102.0464 301915.3 10
103.0542 4449602 152
104.0619 452975.2 15
105.0335 1223502.4 41
105.0447 8448613 288
105.0699 1496405.2 51
106.0413 457648.3 15
107.0045 1395907.9 47
107.0491 1850217.5 63
108.0028 1939513.2 66
109.0106 3726711.5 127
109.0201 372720.2188 12
110.0184 700659.7 23
110.9899 245516.1 8
111.0205 327724 11
111.0262 1136000.1 38
112.9998 65736.7 2
113.0151 79049.1 2
119.0491 261826.5 8
119.0603 95709.1 3
121.0106 13799343 471
122.0184 4359275 149
123.0262 1361898.2 46
123.9977 280193.2 9
124.982 860493.6 29
125.0056 140320.9 4
127.0154 3815209.5 130
128.9769 412883.7 14
134.0185 510039.8 17
135.0262 1864356.8 63
136.0072 117656.5 4
137.0055 1915674.2 65
137.0149 254166.6 8
138.0137 118616.1 4
138.9765 1818957.6 62
139.0212 798130.6 27
139.9843 998310.4 34
142.9926 1757602.8 60
151.9845 426807 14
153.0103 88537.2 3
154.9715 936457.2 32
167.9793 729893.6 24
168.9871 6645005.5 227
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