ACCESSION: MSBNK-Athens_Univ-AU301404
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.21
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3014
CH$NAME: Fenthion-sulfoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O4PS2
CH$EXACT_MASS: 294.0149376
CH$SMILES: Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 295.0224
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0uxr-0930000000-6fce1cafbaa1b9a9a517
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0044 C2H6O3P+ 1 109.0049 -4.66
110.0175 C6H6S+ 2 110.0185 -8.96
121.0102 C7H5S+ 2 121.0106 -3.4
121.0639 C8H9O+ 2 121.0648 -6.96
122.0174 C7H6S+ 3 122.0185 -8.59
122.0725 C8H10O+ 2 122.0726 -0.66
123.0255 C7H7S+ 3 123.0263 -6.73
124.0336 C7H8S+ 2 124.0341 -3.93
124.9813 C2H6O2PS+ 2 124.9821 -6.11
125.984 C5H3O2P+ 1 125.9865 -20.01
126.0144 C6H6OS+ 2 126.0134 8.03
126.9769 C5H4PS+ 1 126.9766 2.51
127.0154 C2H8O4P+ 2 127.0155 -0.68
134.0179 C8H6S+ 2 134.0185 -3.95
135.0253 C8H7S+ 2 135.0263 -7.49
135.9965 H9O4PS+ 3 135.9954 8.11
136.0334 C8H8S+ 2 136.0341 -5.31
137.0046 C7H5OS+ 3 137.0056 -6.73
137.0411 C8H9S+ 2 137.0419 -6.11
138.0124 C7H6OS+ 3 138.0134 -7.01
138.048 CH15O3PS+ 2 138.0474 4.62
139.0198 H12O4PS+ 3 139.0188 6.97
140.0252 C10H4O+ 3 140.0257 -3.36
140.9811 C6H5S2+ 2 140.9827 -11.75
141.9896 C6H6S2+ 2 141.9905 -6.72
142.992 C2H8O3PS+ 3 142.9926 -4.52
143.9958 C5H5O3P+ 1 143.9971 -8.82
144.9893 C2H10OPS2+ 3 144.9905 -8.2
151.0571 C9H11S+ 2 151.0576 -3.39
151.9734 H9O3PS2+ 3 151.9725 5.99
152.0628 C9H12S+ 2 152.0654 -17.08
152.9817 C7H5S2+ 3 152.9827 -6.65
153.0361 C8H9OS+ 2 153.0369 -5.1
153.9895 C7H6S2+ 3 153.9905 -6.9
154.043 CH15O4PS+ 2 154.0423 4.6
154.9768 C7H5S[34]S+ 1 154.9791 -14.49
154.9956 H12O3PS2+ 4 154.996 -2.88
155.0152 C7H7O2S+ 2 155.0161 -5.89
155.986 C6H4O3S+ 3 155.9876 -10.02
165.988 CH11O3PS2+ 3 165.9882 -1.02
166.9972 C8H7S2+ 2 166.9984 -7.02
167.9783 C7H5OPS+ 2 167.9793 -6.05
168.006 C8H8S2+ 2 168.0062 -1.03
168.0596 C9H12OS+ 1 168.0603 -4.15
168.9856 C7H6OPS+ 2 168.9871 -8.91
169.0131 C8H9S2+ 2 169.014 -5.67
169.9858 C7H6OS2+ 3 169.9855 1.73
170.0199 CH15O3PS2+ 3 170.0195 2.54
170.9917 H12O4PS2+ 3 170.9909 4.52
171.0071 C8H9S[34]S+ 1 171.0104 -19.25
171.98 C9O4+ 3 171.9791 5.18
171.9958 C3H9O4PS+ 4 171.9954 2.51
184.0362 C9H12S2+ 1 184.0375 -6.79
184.9815 C7H6O2PS+ 3 184.9821 -3.23
185.008 C8H9OS2+ 2 185.0089 -5.3
186.0161 C8H10OS2+ 2 186.0168 -3.79
187.0002 C4H12O2PS2+ 3 187.0011 -4.61
198.9423 C7H4OPS2+ 2 198.9436 -6.54
199.0509 C9H12O3P+ 2 199.0519 -4.95
200.0045 C8H9O2PS+ 2 200.0055 -5.29
200.957 C10H2OPS+ 2 200.9558 5.94
201.0083 C8H9O2S2+ 1 201.0038 22.24
202.0006 C8H11PS2+ 1 202.0034 -13.91
202.9916 C7H8O3PS+ 3 202.9926 -5
213.0117 C9H10O2PS+ 1 213.0134 -7.64
214.9384 C7H4O2PS2+ 2 214.9385 -0.25
214.9911 C8H8O3PS+ 2 214.9926 -6.99
215.9458 C7H5O2PS2+ 2 215.9463 -2.32
217.0065 C8H10O3PS+ 1 217.0083 -8.07
218.0136 C8H11O3PS+ 1 218.0161 -11.58
229.0105 C6H14O3PS2+ 2 229.0116 -5.14
229.9637 C8H7O2PS2+ 1 229.962 7.69
230.9687 C8H8O2PS2+ 1 230.9698 -4.53
231.0229 C9H12O3PS+ 2 231.0239 -4.38
231.9773 C8H9O2PS2+ 1 231.9776 -1.35
232.0307 C9H13O3PS+ 1 232.0318 -4.58
232.9858 C8H10O2PS2+ 1 232.9854 1.36
233.0358 C9H14O3PS+ 1 233.0396 -16.21
245.0393 C10H14O3PS+ 1 245.0396 -1.13
245.9931 C9H11O2PS2+ 1 245.9933 -0.81
246.9639 C8H8O3PS2+ 1 246.9647 -3.11
247.0201 C9H12O4PS+ 2 247.0188 5.13
247.9711 C8H9O3PS2+ 1 247.9725 -5.9
248.9801 C8H10O3PS2+ 1 248.9803 -1.2
261.9881 C9H11O3PS2+ 1 261.9882 -0.26
262.9948 C9H12O3PS2+ 1 262.996 -4.53
263.9977 C7H9N2O5PS+ 4 263.9964 4.67
264.0198 C9H13O5PS+ 3 264.0216 -6.58
264.9758 C8H10O4PS2+ 1 264.9753 2.08
264.9883 C7H10N2O3PS2+ 3 264.9865 6.81
278.0197 C10H15O3PS2+ 1 278.0195 0.86
279.021 C10H16O3PS2+ 1 279.0273 -22.72
279.9986 C9H13O4PS2+ 1 279.9987 -0.35
281.0053 C9H14O4PS2+ 1 281.0066 -4.55
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
109.0044 960 58
110.0175 372 22
121.0102 3988 244
121.0639 1020 62
122.0174 2208 135
122.0725 336 20
123.0255 1540 94
124.0336 1360 83
124.9813 16112 987
125.984 436 26
126.0144 568 34
126.9769 764 46
127.0154 2520 154
134.0179 1100 67
135.0253 3188 195
135.9965 708 43
136.0334 2504 153
137.0046 3608 221
137.0411 2324 142
138.0124 2180 133
138.048 1240 75
139.0198 3308 202
140.0252 384 23
140.9811 1376 84
141.9896 2324 142
142.992 8296 508
143.9958 496 30
144.9893 364 22
151.0571 1888 115
151.9734 564 34
152.0628 332 20
152.9817 16304 999
153.0361 1760 107
153.9895 6836 418
154.043 1296 79
154.9768 1776 108
154.9956 2100 128
155.0152 1212 74
155.986 604 37
165.988 624 38
166.9972 1392 85
167.9783 560 34
168.006 968 59
168.0596 632 38
168.9856 8744 535
169.0131 11088 679
169.9858 7136 437
170.0199 2596 159
170.9917 3424 209
171.0071 1056 64
171.98 720 44
171.9958 340 20
184.0362 660 40
184.9815 616 37
185.008 348 21
186.0161 408 24
187.0002 304 18
198.9423 856 52
199.0509 1924 117
200.0045 10324 632
200.957 572 35
201.0083 1096 67
202.0006 496 30
202.9916 984 60
213.0117 768 47
214.9384 388 23
214.9911 396 24
215.9458 1224 74
217.0065 1496 91
218.0136 612 37
229.0105 380 23
229.9637 376 23
230.9687 2052 125
231.0229 1752 107
231.9773 472 28
232.0307 4008 245
232.9858 528 32
233.0358 424 25
245.0393 960 58
245.9931 1140 69
246.9639 924 56
247.0201 600 36
247.9711 1184 72
248.9801 564 34
261.9881 1372 84
262.9948 4932 302
263.9977 948 58
264.0198 308 18
264.9758 416 25
264.9883 516 31
278.0197 2328 142
279.021 556 34
279.9986 2956 181
281.0053 432 26
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