ACCESSION: MSBNK-Eawag-EQ370709
RECORD_TITLE: Fenthion-sulfoxide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$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: splash10-014i-9100000000-2ff64f6df1ee1c76bf46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.44
52.0308 C4H4+ 1 52.0308 1.51
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.55
55.0179 C3H3O+ 1 55.0178 1.43
57.9872 C2H2S+ 1 57.9872 0.99
58.995 C2H3S+ 1 58.995 0.89
59.9665 COS+ 1 59.9664 1.05
61.0073 C5H+ 1 61.0073 0.88
62.0151 C5H2+ 1 62.0151 0.46
62.0185 C2H6S+ 1 62.0185 0.6
62.9453 PS+ 1 62.9453 1.05
62.9631 O2P+ 1 62.963 1.39
62.9995 CH4OP+ 1 62.9994 0.83
63.023 C5H3+ 1 63.0229 0.85
63.9436 S2+ 1 63.9436 0.88
64.0307 C5H4+ 1 64.0308 -0.65
65.0386 C5H5+ 1 65.0386 0.82
66.0465 C5H6+ 1 66.0464 0.88
67.0544 C5H7+ 1 67.0542 1.99
68.9794 C3HS+ 1 68.9793 0.62
69.9872 C3H2S+ 1 69.9872 -0.04
70.9951 C3H3S+ 1 70.995 0.88
75.0229 C6H3+ 1 75.0229 -0.22
76.0307 C6H4+ 1 76.0308 -0.15
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 0.62
78.9944 CH4O2P+ 1 78.9943 0.48
79.0542 C6H7+ 1 79.0542 0.3
79.9481 HOPS+ 1 79.948 1.08
81.0101 CH6O2P+ 1 81.01 1.08
81.0336 C5H5O+ 1 81.0335 1.1
81.9872 C4H2S+ 1 81.9872 0.58
82.9951 C4H3S+ 1 82.995 1.6
84.0029 C4H4S+ 1 84.0028 1.28
89.0387 C7H5+ 1 89.0386 0.94
90.0465 C7H6+ 1 90.0464 1.65
91.0543 C7H7+ 1 91.0542 1.03
92.9795 C5HS+ 1 92.9793 1.53
93.0102 C2H6O2P+ 1 93.01 1.91
94.0414 C6H6O+ 1 94.0413 0.57
94.9951 C5H3S+ 1 94.995 0.97
95.0492 C6H7O+ 1 95.0491 0.83
96.0029 C5H4S+ 1 96.0028 0.81
97.0108 C5H5S+ 1 97.0106 1.37
98.9843 H4O4P+ 1 98.9842 1.09
100.9515 C3HS2+ 1 100.9514 1.01
102.0466 C8H6+ 1 102.0464 1.55
103.0544 C8H7+ 1 103.0542 1.59
105.0448 C6H5N2+ 1 105.0447 1
107.0047 C6H4P+ 1 107.0045 1.47
107.0493 C7H7O+ 1 107.0491 1.48
108.0029 C6H4S+ 1 108.0028 0.72
109.0108 C6H5S+ 1 109.0106 1.03
110.0186 C6H6S+ 1 110.0185 1.16
115.0547 C9H7+ 1 115.0542 4.55
120.003 C7H4S+ 1 120.0028 1.31
121.0108 C7H5S+ 1 121.0106 1.01
122.0187 C7H6S+ 1 122.0185 1.95
123.0266 C7H7S+ 1 123.0263 2.54
127.0155 C2H8O4P+ 1 127.0155 0.38
134.0185 C8H6S+ 1 134.0185 -0.17
135.0264 C8H7S+ 1 135.0263 1.05
137.0059 C7H5OS+ 1 137.0056 2.25
138.9764 C6H4PS+ 1 138.9766 -1.04
152.9829 C7H5S2+ 1 152.9827 0.92
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0152 487069.5 307
51.023 948766.4 598
52.0308 132709.4 83
53.0023 74207.1 46
53.0386 342723.6 216
53.9975 10430.6 6
55.0179 26859.4 16
57.9872 141172 89
58.995 47159.7 29
59.9665 198707.2 125
61.0073 31769.6 20
62.0151 115645.2 72
62.0185 36292.1 22
62.9453 328414.7 207
62.9631 35614.8 22
62.9995 209251 131
63.023 544750.6 343
63.9436 37322.2 23
64.0307 25858.8 16
65.0386 1584147.6 999
66.0465 732192.3 461
67.0544 9628.9 6
68.9794 1084392.8 683
69.9872 60634.4 38
70.9951 153616.5 96
75.0229 36717.4 23
76.0307 49179.2 31
77.0386 373024.5 235
78.0464 620680.9 391
78.9944 497118.4 313
79.0542 89861.5 56
79.9481 9854 6
81.0101 24104 15
81.0336 39364.7 24
81.9872 176629.8 111
82.9951 26136.3 16
84.0029 102238.3 64
89.0387 310497.5 195
90.0465 31109.8 19
91.0543 460449.3 290
92.9795 55237.9 34
93.0102 39420.2 24
94.0414 68410 43
94.9951 112338.4 70
95.0492 768628.5 484
96.0029 26809 16
97.0108 440991.7 278
98.9843 76029.5 47
100.9515 14556.3 9
102.0466 7648.4 4
103.0544 40838.2 25
105.0448 487015.9 307
107.0047 26226.3 16
107.0493 29386 18
108.0029 226645.2 142
109.0108 383576.4 241
110.0186 97310.8 61
115.0547 7364.8 4
120.003 12945.2 8
121.0108 824049.2 519
122.0187 27553.3 17
123.0266 7887.6 4
127.0155 8908.4 5
134.0185 47236.4 29
135.0264 23680.7 14
137.0059 38707.8 24
138.9764 6603 4
152.9829 149205 94
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