ACCESSION: MSBNK-Eawag-EQ359908
RECORD_TITLE: Fenthion-sulfone; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0i9d-9100000000-c504a89d627ef78bb5b5
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 0.17
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 -0.37
55.0178 C3H3O+ 1 55.0178 -0.02
56.9888 C2H2P+ 1 56.9889 -0.93
57.9871 C2H2S+ 1 57.9872 -0.56
58.995 C2H3S+ 1 58.995 -0.64
59.9664 COS+ 1 59.9664 -0.28
61.0072 C5H+ 1 61.0073 -1.09
61.0107 C2H5S+ 1 61.0106 0.7
62.0151 C5H2+ 1 62.0151 -0.19
62.0185 C2H6S+ 1 62.0185 -0.36
62.9453 PS+ 1 62.9453 -0.22
62.9899 CH3OS+ 1 62.9899 -0.19
62.9994 CH4OP+ 1 62.9994 -0.28
63.0229 C5H3+ 1 63.0229 -0.26
63.9435 S2+ 1 63.9436 -1.15
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.48
67.0542 C5H7+ 1 67.0542 -0.4
67.9892 C3O2+ 1 67.9893 -1.33
68.9793 C3HS+ 1 68.9793 -0.83
68.9888 C3H2P+ 1 68.9889 -0.62
69.9871 C3H2S+ 1 69.9872 -0.61
70.995 C3H3S+ 1 70.995 -0.53
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.75
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.41
78.9943 CH4O2P+ 1 78.9943 -0.66
79.0178 C5H3O+ 1 79.0178 -0.01
79.0542 C6H7+ 1 79.0542 -0.72
79.948 HOPS+ 1 79.948 -0.42
81.0099 CH6O2P+ 1 81.01 -0.89
81.0336 C5H5O+ 1 81.0335 0.73
81.0699 C6H9+ 1 81.0699 -0.33
81.9871 C4H2S+ 1 81.9872 -0.64
82.9949 C4H3S+ 1 82.995 -1.3
84.0027 C4H4S+ 1 84.0028 -1.82
84.9743 C3HOS+ 1 84.9743 0.45
85.0106 C4H5S+ 1 85.0106 -0.32
89.0385 C7H5+ 1 89.0386 -0.41
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 -0.07
92.0619 C7H8+ 1 92.0621 -1.97
92.9792 C5HS+ 1 92.9793 -1.16
93.01 C2H6O2P+ 1 93.01 0.4
93.0335 C6H5O+ 1 93.0335 -0.34
94.0413 C6H6O+ 1 94.0413 0.15
94.995 C5H3S+ 1 94.995 -0.39
95.0491 C6H7O+ 1 95.0491 -0.22
96.0028 C5H4S+ 1 96.0028 -0.55
96.0123 C5H5P+ 1 96.0123 -0.4
97.0051 CH6O3P+ 1 97.0049 1.68
97.0106 C5H5S+ 1 97.0106 -0.18
98.9841 H4O4P+ 1 98.9842 -0.82
102.0464 C8H6+ 1 102.0464 0.38
103.0542 C8H7+ 1 103.0542 -0.16
105.0335 C7H5O+ 1 105.0335 0.46
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0415 C7H6O+ 1 106.0413 2.02
107.0044 C6H4P+ 1 107.0045 -0.78
107.0127 C6H3O2+ 1 107.0128 -0.33
107.0491 C7H7O+ 1 107.0491 -0.11
108.0028 C6H4S+ 1 108.0028 -0.58
108.0126 C6H5P+ 1 108.0123 2.89
109.0106 C6H5S+ 1 109.0106 -0.25
110.0185 C6H6S+ 1 110.0185 -0.02
110.9898 C5H3OS+ 1 110.9899 -1.28
111.0205 C2H8O3P+ 1 111.0206 -0.51
111.0263 C6H7S+ 1 111.0263 0.2
121.0106 C7H5S+ 1 121.0106 -0.15
122.0184 C7H6S+ 1 122.0185 -0.84
123.0262 C7H7S+ 1 123.0263 -0.71
123.9977 C6H4OS+ 1 123.9977 0.02
125.0055 C6H5OS+ 1 125.0056 -0.74
127.0154 C2H8O4P+ 1 127.0155 -0.64
134.0184 C8H6S+ 1 134.0185 -0.84
135.0262 C8H7S+ 1 135.0263 -0.43
136.0075 C7H5OP+ 1 136.0073 1.74
137.0054 C7H5OS+ 1 137.0056 -1.33
138.9766 C6H4PS+ 1 138.9766 -0.25
154.9711 C6H4OPS+ 1 154.9715 -2.38
167.9787 C7H5OPS+ 1 167.9793 -3.77
168.9871 C7H6OPS+ 1 168.9871 -0.47
278.9909 C9H12O4PS2+ 1 278.9909 -0.16
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
50.0151 5616967 329
51.0229 8673412 508
52.0308 890122.2 52
53.0022 1538889.4 90
53.0386 4330497.5 253
53.9974 270657.9 15
55.0178 1639555.8 96
56.9888 112399.2 6
57.9871 1023077 59
58.995 981881.9 57
59.9664 2147168 125
61.0072 389715.4 22
61.0107 70881.6 4
62.0151 1468955.8 86
62.0185 794067.6 46
62.9453 7707996 451
62.9899 1128748 66
62.9994 3027019 177
63.0229 8692771 509
63.9435 73587.5 4
64.0307 1137827.2 66
65.0386 17052346 999
66.0464 4770973.5 279
67.0542 2295608 134
67.9892 103541.9 6
68.9793 4056094 237
68.9888 251806.7 14
69.9871 702864.4 41
70.995 2189667 128
74.015 265051.7 15
75.0229 438162.8 25
76.0307 281423.9 16
77.0385 6921930.5 405
78.0464 8684359 508
78.9943 8322207.5 487
79.0178 487767.3 28
79.0542 2633471.2 154
79.948 364410.8 21
81.0099 347534.4 20
81.0336 636111.1 37
81.0699 67082.9 3
81.9871 651854.8 38
82.9949 302007.2 17
84.0027 676725.6 39
84.9743 108903.3 6
85.0106 380880.1 22
89.0385 9105671 533
90.0465 304983.7 17
91.0542 9846207 576
92.0619 59669.3 3
92.9792 139211.3 8
93.01 1374657.9 80
93.0335 125534.9 7
94.0413 970374.3 56
94.995 640885.8 37
95.0491 11013493 645
96.0028 359576.9 21
96.0123 355004.2 20
97.0051 510160.3 29
97.0106 2931160.2 171
98.9841 314475.8 18
102.0464 137807.2 8
103.0542 1369950.6 80
105.0335 587636.4 34
105.0447 6934527 406
106.0415 120030.1 7
107.0044 811147.2 47
107.0127 65570.2 3
107.0491 874317.7 51
108.0028 1153076.6 67
108.0126 65572.4 3
109.0106 1757715.9 102
110.0185 125430 7
110.9898 95842.8 5
111.0205 110123.1 6
111.0263 61105.5 3
121.0106 11328410 663
122.0184 1170559 68
123.0262 74446.6 4
123.9977 126943.4 7
125.0055 119652.1 7
127.0154 272053.5 15
134.0184 313528.6 18
135.0262 348288 20
136.0075 97950.1 5
137.0054 409569.6 23
138.9766 986432.3 57
154.9711 79654.3 4
167.9787 64476.9 3
168.9871 636179.9 37
278.9909 56916.8 3
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