ACCESSION: MSBNK-Eawag-EQ359909
RECORD_TITLE: Fenthion-sulfone; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0j4i-9000000000-31fe14ba58bfffbeaef4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 0
55.0178 C3H3O+ 1 55.0178 -0.57
56.9794 C2HS+ 1 56.9793 0.75
56.9889 C2H2P+ 1 56.9889 0.12
57.9872 C2H2S+ 1 57.9872 0.13
58.995 C2H3S+ 1 58.995 -0.47
59.9664 COS+ 1 59.9664 -0.28
61.0073 C5H+ 1 61.0073 0.22
61.0106 C2H5S+ 1 61.0106 -1.6
62.0151 C5H2+ 1 62.0151 -0.35
62.0185 C2H6S+ 1 62.0185 -0.2
62.9453 PS+ 1 62.9453 -0.38
62.9994 CH4OP+ 1 62.9994 -0.44
63.0229 C5H3+ 1 63.0229 -0.26
63.9436 S2+ 1 63.9436 0.57
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.48
67.0542 C5H7+ 1 67.0542 -0.25
67.9893 C3O2+ 1 67.9893 -0.16
68.9793 C3HS+ 1 68.9793 -0.54
68.9888 C3H2P+ 1 68.9889 -0.19
69.9872 C3H2S+ 1 69.9872 -0.04
70.9949 C3H3S+ 1 70.995 -0.81
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.62
76.0306 C6H4+ 1 76.0308 -1.34
77.0385 C6H5+ 1 77.0386 -1.25
78.0464 C6H6+ 1 78.0464 -0.53
78.9943 CH4O2P+ 1 78.9943 -0.79
79.0177 C5H3O+ 1 79.0178 -2.17
79.0541 C6H7+ 1 79.0542 -1.48
79.9479 HOPS+ 1 79.948 -2.05
81.01 CH6O2P+ 1 81.01 0.46
81.0334 C5H5O+ 1 81.0335 -0.76
81.9871 C4H2S+ 1 81.9872 -0.64
82.9949 C4H3S+ 1 82.995 -1.54
84.0028 C4H4S+ 1 84.0028 -0.63
84.9742 C3HOS+ 1 84.9743 -0.85
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.29
92.9793 C5HS+ 1 92.9793 -0.3
93.0099 C2H6O2P+ 1 93.01 -1.21
93.0334 C6H5O+ 1 93.0335 -0.66
94.0412 C6H6O+ 1 94.0413 -0.81
94.9949 C5H3S+ 1 94.995 -1.24
95.0491 C6H7O+ 1 95.0491 -0.22
96.0028 C5H4S+ 1 96.0028 -0.03
97.0106 C5H5S+ 1 97.0106 0.02
98.9841 H4O4P+ 1 98.9842 -0.42
102.0462 C8H6+ 1 102.0464 -2.17
103.0541 C8H7+ 1 103.0542 -1.23
105.0447 C6H5N2+ 1 105.0447 -0.23
107.0045 C6H4P+ 1 107.0045 -0.31
107.049 C7H7O+ 1 107.0491 -1.69
108.0027 C6H4S+ 1 108.0028 -0.76
109.0105 C6H5S+ 1 109.0106 -0.9
121.0106 C7H5S+ 1 121.0106 -0.23
122.0185 C7H6S+ 1 122.0185 -0.19
134.0186 C8H6S+ 1 134.0185 0.8
137.0054 C7H5OS+ 1 137.0056 -1.33
138.9764 C6H4PS+ 1 138.9766 -1.47
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.0151 7316095.5 504
51.0229 12385444 853
52.0308 1284336.6 88
53.0022 1752632.6 120
53.0386 3104980.2 213
53.9974 221244.4 15
55.0178 791436.2 54
56.9794 107337.6 7
56.9889 269736.7 18
57.9872 838586.8 57
58.995 832682.8 57
59.9664 2093985.1 144
61.0073 721005.1 49
61.0106 66226.6 4
62.0151 3427640.2 236
62.0185 226792.8 15
62.9453 6680971.5 460
62.9994 1661348.1 114
63.0229 14495335 999
63.9436 87788.8 6
64.0307 921970.1 63
65.0021 680833.75 46
65.0386 11913733 821
66.0464 1984058.9 136
67.0542 630414.9 43
67.9893 127092.1 8
68.9793 5575227.5 384
68.9888 382222.6 26
69.9872 598344.6 41
70.9949 1474329.8 101
74.015 536788.2 36
75.0229 494496.5 34
76.0306 295495.7 20
77.0385 5049679.5 348
78.0464 4188093.2 288
78.9943 2335125.5 160
79.0177 265956.1 18
79.0541 951648.8 65
79.9479 245912.8 16
80.9888 232740.4531 16
81.01 116809.4 8
81.0334 271617.4 18
81.9871 679233.5 46
82.9949 224223.9 15
84.0028 370565 25
84.9742 68034.8 4
89.0385 7613721 524
90.0464 136489.8 9
91.0542 3584644.5 247
92.9793 390452.1 26
93.0099 236134.1 16
93.0334 57891.2 3
94.0412 219458.7 15
94.9949 586766.9 40
95.0491 6273275.5 432
96.0028 271284.5 18
97.0106 1585037.4 109
98.9841 367471 25
102.0462 54761.8 3
103.0541 299813.7 20
105.0447 4256825.5 293
107.0045 593586.1 40
107.049 264450.5 18
108.0027 544803 37
109.0105 660124.9 45
121.0106 5920028.5 408
122.0185 94512.1 6
134.0186 131090.3 9
137.0054 101503.6 6
138.9764 112855.5 7
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