ACCESSION: MSBNK-Athens_Univ-AU301402
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QTOF; MS2; CE: 20 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 20 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 295.0221
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: splash10-004j-0090000000-024f161eb3d139314ca3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.9812 C2H6O2PS+ 2 124.9821 -7.2
136.0331 C8H8S+ 2 136.0341 -7.5
137.0408 C8H9S+ 2 137.0419 -8.32
138.0123 C7H6OS+ 3 138.0134 -7.88
139.0196 H12O4PS+ 3 139.0188 5.35
152.9818 C7H5S2+ 3 152.9827 -5.73
153.9892 H11O3PS2+ 3 153.9882 6.67
154.0435 C8H10OS+ 2 154.0447 -7.48
169.9846 C7H6OS2+ 3 169.9855 -4.81
170.0205 CH15O3PS2+ 2 170.0195 6.09
199.051 C9H12O3P+ 2 199.0519 -4.32
200.0043 C8H9O2PS+ 2 200.0055 -6.07
201.0395 C9H13OS2+ 1 201.0402 -3.64
217.0616 C9H14O4P+ 1 217.0624 -3.75
231.977 C8H9O2PS2+ 1 231.9776 -2.62
232.0309 C9H13O3PS+ 1 232.0318 -3.61
233.0371 C8[13]CH13O3PS+ 1 233.0349 9.44
234.0272 C9H13O3P[34]S+ 1 234.0281 -3.87
246.9631 C8H8O3PS2+ 1 246.9647 -6.54
247.9716 C8H9O3PS2+ 1 247.9725 -3.54
261.9875 C9H11O3PS2+ 1 261.9882 -2.47
262.9952 C9H12O3PS2+ 1 262.996 -3.17
264.0031 C9H13O3PS2+ 1 264.0038 -2.93
265.0056 C8[13]CH13O3PS2+ 1 265.0077 -8.15
265.9991 C10H6N2O5S+ 3 265.9992 -0.19
278.0188 C10H15O3PS2+ 1 278.0195 -2.4
279.0218 C9[13]CH15O3PS2+ 1 279.0234 -5.55
279.9984 C9H13O4PS2+ 1 279.9987 -1.15
281.0013 C8[13]CH13O4PS2+ 1 281.0016 -1.07
281.9944 C9H13O4P[34]S[32]S+ 1 281.9958 -4.96
295.0221 C10H16O4PS2+ 1 295.0222 -0.47
296.0251 C9[13]CH16O4PS2+ 1 296.0251 0
297.0184 C10H16O4P[34]S[32]S+ 1 297.0194 -3.37
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
124.9812 1668 6
136.0331 1484 6
137.0408 1852 7
138.0123 1356 5
139.0196 3188 13
152.9818 2380 9
153.9892 5332 21
154.0435 3720 15
169.9846 2720 11
170.0205 4872 20
199.051 2232 9
200.0043 2472 10
201.0395 7236 29
217.0616 2176 8
231.977 1376 5
232.0309 26508 109
233.0371 5044 20
234.0272 1384 5
246.9631 1288 5
247.9716 1844 7
261.9875 9028 37
262.9952 7728 31
264.0031 26364 108
265.0056 3936 16
265.9991 2184 9
278.0188 48384 199
279.0218 5888 24
279.9984 242244 999
281.0013 23960 99
281.9944 16604 68
295.0221 159852 659
296.0251 18420 76
297.0184 10396 43
//
