ACCESSION: MSBNK-Athens_Univ-AU315505
RECORD_TITLE: Fenthion; LC-ESI-QTOF; MS2; CE: 50 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 50 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 279.0268
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: splash10-0g4i-0900000000-89a0ce8c9a4d4a49d57c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0099 C7H5S+ 3 121.0106 -6.55
121.0269 CH14PS2+ 2 121.0269 -0.41
122.0172 H11O3PS+ 3 122.0161 9.14
123.0059 H12OPS2+ 2 123.0062 -2.38
123.025 H12O3PS+ 3 123.0239 8.92
124.0321 H13O3PS+ 3 124.0318 2.67
124.9811 C2H6O2PS+ 2 124.9821 -7.51
125.0407 H14O3PS+ 3 125.0396 8.85
134.0172 CH11O3PS+ 2 134.0161 8.32
135.0249 CH12O3PS+ 2 135.0239 7.41
136.0319 CH13O3PS+ 2 136.0318 0.92
137.0039 C10HO+ 2 137.0022 12.11
137.0404 CH14O3PS+ 2 137.0396 6.27
138.0501 C8H10S+ 3 138.0498 2.05
139.019 C10H3O+ 2 139.0178 8.15
142.9912 C2H8O3PS+ 2 142.9926 -9.98
149.0217 C2H14OPS2+ 3 149.0218 -1.08
152.9815 H10O3PS2+ 3 152.9803 7.47
153.0354 C8H9OS+ 1 153.0369 -9.35
153.9887 H11O3PS2+ 3 153.9882 3.71
154.0401 C3H10N2O3S+ 4 154.0407 -3.48
154.9757 C3H8OPS2+ 1 154.9749 5.51
154.9948 C10H3S+ 4 154.995 -1.03
155.9843 C9O3+ 3 155.9842 0.54
166.9958 CH12O3PS2+ 3 166.996 -1.43
168.0039 CH13O3PS2+ 3 168.0038 0.26
168.986 C7H6OPS+ 2 168.9871 -6.62
169.0126 CH14O3PS2+ 2 169.0116 5.91
170.0188 CH15O3PS2+ 3 170.0195 -3.97
170.9808 C6H5NOS2+ 6 170.9807 0.72
185.9902 C7H7O2PS+ 3 185.9899 1.55
199.9499 C7H5OPS2+ 2 199.9514 -7.42
200.9604 C7H6OPS2+ 3 200.9592 6.1
202.991 C7H8O3PS+ 2 202.9926 -7.84
214.9737 C8H8OPS2+ 1 214.9749 -5.42
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
121.0099 10576 721
121.0269 568 38
122.0172 4124 281
123.0059 420 28
123.025 3516 239
124.0321 376 25
124.9811 3036 207
125.0407 3632 247
134.0172 376 25
135.0249 2516 171
136.0319 1160 79
137.0039 388 26
137.0404 1088 74
138.0501 816 55
139.019 456 31
142.9912 1556 106
149.0217 1512 103
152.9815 8600 587
153.0354 4612 314
153.9887 4612 314
154.0401 688 46
154.9757 644 43
154.9948 848 57
155.9843 396 27
166.9958 640 43
168.0039 328 22
168.986 14636 999
169.0126 2596 177
170.0188 496 33
170.9808 636 43
185.9902 344 23
199.9499 1444 98
200.9604 324 22
202.991 308 21
214.9737 480 32
//
