ACCESSION: MSBNK-Athens_Univ-AU301403
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QTOF; MS2; CE: 30 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 30 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 295.0227
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: splash10-004i-0690000000-de81f7319003eeba15da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0052 C2H6O3P+ 2 109.0049 3.08
121.0096 C7H5S+ 3 121.0106 -8.97
121.0638 C8H9O+ 2 121.0648 -8.4
122.0176 C7H6S+ 3 122.0185 -6.91
122.0714 CH15O4P+ 2 122.0702 9.17
123.0254 C7H7S+ 3 123.0263 -7.17
124.0339 C7H8S+ 2 124.0341 -1.4
124.9815 C2H6O2PS+ 2 124.9821 -4.2
125.9842 C5H3O2P+ 1 125.9865 -18.79
126.9768 C5H4PS+ 1 126.9766 1.89
127.0149 C2H8O4P+ 1 127.0155 -4.54
134.0184 C8H6S+ 2 134.0185 -0.18
135.0256 C8H7S+ 2 135.0263 -4.83
136.0329 CH13O3PS+ 2 136.0318 8.59
137.0047 C7H5OS+ 3 137.0056 -6.62
137.0412 C8H9S+ 2 137.0419 -5.13
138.0122 C7H6OS+ 3 138.0134 -8.37
138.0482 CH15O3PS+ 2 138.0474 5.8
139.0202 C7H7OS+ 3 139.0212 -7.37
140.9823 C6H5S2+ 2 140.9827 -3.07
141.0161 H14O2PS2+ 3 141.0167 -4.5
141.9889 C6H6S2+ 2 141.9905 -11.41
142.9921 C2H8O3PS+ 3 142.9926 -3.8
143.9922 C2H8O3S2+ 1 143.9909 9.07
151.0567 C9H11S+ 2 151.0576 -5.84
151.9736 H9O3PS2+ 3 151.9725 6.77
152.9819 C7H5S2+ 3 152.9827 -5.29
153.0355 CH14O4PS+ 2 153.0345 6.62
153.9895 C7H6S2+ 3 153.9905 -6.62
154.0439 C8H10OS+ 2 154.0447 -5.24
154.9762 C7H5S[34]S+ 1 154.9791 -18.73
155.0159 C7H7O2S+ 2 155.0161 -1.26
155.048 C4H12O4P+ 2 155.0468 7.67
155.9846 C7H6S[34]S+ 1 155.9869 -14.96
165.9894 C8H6S2+ 2 165.9905 -6.77
166.9974 C8H7S2+ 2 166.9984 -5.88
167.9762 C10HOP+ 2 167.976 1.73
168.0056 C8H8S2+ 2 168.0062 -3.29
168.0587 C9H12OS+ 1 168.0603 -9.77
168.9843 C10H2OP+ 2 168.9838 2.96
169.0132 C8H9S2+ 2 169.014 -4.81
169.9846 C7H6OS2+ 3 169.9855 -5.03
170.0207 C8H10S2+ 2 170.0218 -6.89
170.0391 C8H10O2S+ 2 170.0396 -3.11
170.9913 H12O4PS2+ 4 170.9909 2.25
171.0074 C10H3O3+ 3 171.0077 -1.53
171.0243 C4H12O3PS+ 3 171.0239 2.34
171.9807 C7H6OS[34]S+ 1 171.9818 -6.27
171.9952 C3H9O4PS+ 4 171.9954 -0.87
172.9868 C9HO4+ 3 172.9869 -0.99
184.036 C9H12S2+ 1 184.0375 -8.17
185.007 CH14O4PS2+ 3 185.0066 2.1
186.0159 C8H10OS2+ 2 186.0168 -4.44
199.0511 C9H12O3P+ 2 199.0519 -3.85
200.0048 C8H9O2PS+ 2 200.0055 -3.89
201.0101 C7[13]CH9O2PS+ 1 201.0094 3.3
201.0394 C9H13OS2+ 1 201.0402 -4.07
214.9919 C8H8O3PS+ 2 214.9926 -3.33
215.9461 C7H5O2PS2+ 2 215.9463 -0.84
215.9991 C8H9O3PS+ 2 216.0005 -6.38
217.0073 C8H10O3PS+ 2 217.0083 -4.51
218.0144 C8H11O3PS+ 1 218.0161 -7.92
219.0231 C8H12O3PS+ 2 219.0239 -3.82
229.0078 C9H10O3PS+ 2 229.0083 -2.06
229.9601 C8H7O2PS2+ 1 229.962 -8.22
230.9694 C8H8O2PS2+ 1 230.9698 -1.48
231.0232 C9H12O3PS+ 2 231.0239 -3.21
231.9773 C8H9O2PS2+ 1 231.9776 -1.55
232.0315 C9H13O3PS+ 1 232.0318 -1.3
232.9831 C8H10O2PS2+ 1 232.9854 -9.84
233.0363 C8[13]CH13O3PS+ 1 233.0357 2.95
234.0299 C9H13O3P[34]S+ 1 234.0281 7.51
245.0391 C10H14O3PS+ 1 245.0396 -2.08
245.9944 C9H11O2PS2+ 1 245.9933 4.66
246.0409 C10H14O3S2+ 1 246.0379 12.14
246.9639 C8H8O3PS2+ 1 246.9647 -3.4
247.0177 C9H12O4PS+ 2 247.0188 -4.57
247.9717 C8H9O3PS2+ 1 247.9725 -3.32
248.9783 C8H10O3PS2+ 1 248.9803 -8.19
249.9855 C8H11O3PS2+ 1 249.9882 -10.52
264.0019 C9H13O3PS2+ 1 264.0038 -7.13
264.9758 C8H10O4PS2+ 1 264.9753 1.87
265.9823 C8H11O4PS2+ 1 265.9831 -2.87
278.0191 C10H15O3PS2+ 1 278.0195 -1.35
279.0228 C9[13]CH15O3PS2+ 1 279.0234 -2.09
279.9987 C9H13O4PS2+ 1 279.9987 -0.18
281.0018 C8[13]CH13O4PS2+ 1 281.0026 -3.01
281.9957 C8H13NO4PS2+ 2 282.0018 -21.81
282.996 C7H12N2O4PS2+ 2 282.9971 -3.85
295.0226 C10H16O4PS2+ 1 295.0222 1.22
296.0251 C9[13]CH16O4PS2+ 1 296.0251 0
297.0184 C10H16O4P[34]S[32]S+ 1 297.0194 -3.37
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
109.0052 1372 17
121.0096 1880 23
121.0638 924 11
122.0176 1808 22
122.0714 620 7
123.0254 1600 19
124.0339 1016 12
124.9815 12900 161
125.9842 400 4
126.9768 444 5
127.0149 4184 52
134.0184 1000 12
135.0256 3940 49
136.0329 3264 40
137.0047 3284 41
137.0412 4900 61
138.0122 3428 42
138.0482 2112 26
139.0202 8844 110
140.9823 636 7
141.0161 452 5
141.9889 1916 23
142.9921 5724 71
143.9922 484 6
151.0567 3364 42
151.9736 824 10
152.9819 13420 167
153.0355 1288 16
153.9895 15500 193
154.0439 2444 30
154.9762 1048 13
155.0159 656 8
155.048 432 5
155.9846 1428 17
165.9894 992 12
166.9974 2396 29
167.9762 444 5
168.0056 1564 19
168.0587 668 8
168.9843 2388 29
169.0132 8276 103
169.9846 15124 188
170.0207 6292 78
170.0391 868 10
170.9913 5240 65
171.0074 500 6
171.0243 752 9
171.9807 1092 13
171.9952 576 7
172.9868 404 5
184.036 1572 19
185.007 1128 14
186.0159 2584 32
199.0511 3692 46
200.0048 13328 166
201.0101 1472 18
201.0394 648 8
214.9919 600 7
215.9461 844 10
215.9991 668 8
217.0073 1372 17
218.0144 604 7
219.0231 460 5
229.0078 956 11
229.9601 1012 12
230.9694 1016 12
231.0232 2304 28
231.9773 1404 17
232.0315 26208 327
232.9831 728 9
233.0363 3296 41
234.0299 1212 15
245.0391 3352 41
245.9944 2100 26
246.0409 576 7
246.9639 3276 40
247.0177 1072 13
247.9717 3840 47
248.9783 1412 17
249.9855 1172 14
264.0019 3864 48
264.9758 2648 33
265.9823 1164 14
278.0191 34872 435
279.0228 3724 46
279.9987 79956 999
281.0018 9384 117
281.9957 7144 89
282.996 456 5
295.0226 4564 57
296.051 732 9
297.0184 436 5
//
