ACCESSION: MSBNK-Athens_Univ-AU315503
RECORD_TITLE: Fenthion; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
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 3155
CH$NAME: Fenthion
CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O3PS2
CH$EXACT_MASS: 278.0200230
CH$SMILES: COP(=S)(OC)OC1=CC(C)=C(SC)C=C1
CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
CH$LINK: CAS
55-38-9
CH$LINK: CHEBI
34761
CH$LINK: KEGG
D07950
CH$LINK: PUBCHEM
CID:3346
CH$LINK: INCHIKEY
PNVJTZOFSHSLTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3229
CH$LINK: COMPTOX
DTXSID8020620
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$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 279.0271
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273
MS$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: splash10-0gb9-0910000000-30762456be8c99676446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0101 C7H5S+ 2 121.0106 -4.21
121.0274 CH14PS2+ 2 121.0269 4.06
122.0174 C7H6S+ 3 122.0185 -9.11
123.0252 C7H7S+ 3 123.0263 -8.92
124.0302 C10H4+ 3 124.0308 -4.11
124.9812 C2H6O2PS+ 2 124.9821 -7.3
125.041 C7H9S+ 3 125.0419 -7.88
125.9849 C5H3O2P+ 1 125.9865 -12.71
126.9768 C5H4PS+ 1 126.9766 2.07
127.0136 C4H3N2O3+ 3 127.0138 -2
135.0248 CH12O3PS+ 2 135.0239 6.65
136.0313 CH13O3PS+ 3 136.0318 -3.57
137.0406 CH14O3PS+ 2 137.0396 7.19
138.0486 CH15O3PS+ 2 138.0474 8.52
140.0442 C4H13OPS+ 2 140.0419 16.58
142.9918 C2H8O3PS+ 3 142.9926 -5.79
143.9936 C2H8O3S2+ 1 143.9909 18.3
149.0221 C2H14OPS2+ 2 149.0218 1.99
150.0256 C5H11OPS+ 2 150.0263 -4.23
152.9805 H10O3PS2+ 3 152.9803 1.22
153.0356 C8H9OS+ 1 153.0369 -8.21
153.9895 C7H6S2+ 3 153.9905 -6.94
154.0394 C4H11O4P+ 4 154.0389 3.12
154.9945 C10H3S+ 3 154.995 -3.04
155.0312 C8H9O[34]S+ 1 155.0332 -12.89
155.9862 C6H4O3S+ 3 155.9876 -9.03
166.9969 CH12O3PS2+ 2 166.996 5.45
168.9862 C7H6OPS+ 2 168.9871 -5.35
169.0128 CH14O3PS2+ 2 169.0116 6.91
170.0175 C4H11O3PS+ 2 170.0161 8.45
170.9844 C6H4O4P+ 6 170.9842 1.54
171.009 CH14O3PS[34]S+ 1 171.008 5.87
184.0381 C9H12S2+ 1 184.0375 3.06
184.9658 C7H6PS2+ 2 184.9643 8.04
185.0445 C9H13S2+ 1 185.0453 -4.43
185.9882 C10H3O2P+ 2 185.9865 8.95
199.9549 C10O3S+ 2 199.9563 -7.01
200.0039 C8H9O2PS+ 1 200.0055 -8.18
201.0102 C8H10O2PS+ 1 201.0134 -15.62
201.9653 C10H3OPS+ 2 201.9637 8.1
202.9923 C7H8O3PS+ 3 202.9926 -1.47
214.9744 C8H8OPS2+ 1 214.9749 -2.07
215.978 C8H9OPS2+ 1 215.9827 -21.9
216.9691 C10H2O4P+ 6 216.9685 2.76
231.9771 C8H9O2PS2+ 1 231.9776 -2.29
232.9824 C8H10O2PS2+ 1 232.9854 -13.13
233.9742 C9H2N2O4S+ 3 233.973 5.23
247.0003 C9H12O2PS2+ 1 247.0011 -3.33
248.0027 C7H9N2O4PS+ 4 248.0015 4.61
248.9944 C10H5N2O4S+ 3 248.9965 -8.36
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
121.0101 3144 86
121.0274 452 12
122.0174 1964 54
123.0252 3968 109
124.0302 356 9
124.9812 15272 422
125.041 3292 91
125.9849 400 11
126.9768 504 13
127.0136 564 15
135.0248 1148 31
136.0313 1236 34
137.0406 2296 63
138.0486 12732 352
140.0442 512 14
142.9918 6980 193
143.9936 356 9
149.0221 5844 161
150.0256 556 15
152.9805 1608 44
153.0356 26180 723
153.9895 6836 189
154.0394 2788 77
154.9945 780 21
155.0312 940 25
155.9862 508 14
166.9969 524 14
168.9862 11928 329
169.0128 36128 999
170.0175 4908 135
170.9844 676 18
171.009 2780 76
184.0381 496 13
184.9658 324 8
185.0445 1376 38
185.9882 700 19
199.9549 448 12
200.0039 4832 133
201.0102 892 24
201.9653 676 18
202.9923 316 8
214.9744 3868 106
215.978 536 14
216.9691 552 15
231.9771 7208 199
232.9824 1044 28
233.9742 620 17
247.0003 4484 123
248.0027 648 17
248.9944 300 8
//
