ACCESSION: MSBNK-Eawag-EQ01125205
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11252
CH$NAME: Fensulfothion
CH$NAME: diethoxy-(4-methylsulfinylphenoxy)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H17O4PS2
CH$EXACT_MASS: 308.0306
CH$SMILES: CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C
CH$IUPAC: InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
CH$LINK: CAS
115-90-2
CH$LINK: CHEBI
34760
CH$LINK: KEGG
C14510
CH$LINK: PUBCHEM
CID:8292
CH$LINK: INCHIKEY
XDNBJTQLKCIJBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7991
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.188 min
MS$FOCUSED_ION: BASE_PEAK 309.0377
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0379
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-052f-1910000000-b83f71631cb572084f36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.99 CH3OS+ 1 62.9899 1.3
80.9737 H2O3P+ 1 80.9736 1
94.0413 C6H6O+ 1 94.0413 -0.47
96.9506 H2O2PS+ 1 96.9508 -1.49
98.9843 H4O4P+ 1 98.9842 1.33
110.0183 C6H6S+ 1 110.0185 -1.21
111.0263 C6H7S+ 1 111.0263 -0.35
125.0054 C6H5OS+ 1 125.0056 -1.22
139.0211 C7H7OS+ 1 139.0212 -0.69
139.9748 C6H4S2+ 1 139.9749 -0.41
140.029 C7H8OS+ 1 140.029 -0.45
140.9828 C6H5S2+ 1 140.9827 0.59
142.0082 C6H6O2S+ 1 142.0083 -0.46
154.9984 C7H7S2+ 1 154.9984 0.34
155.9703 C6H4OS2+ 1 155.9698 3.34
156.0062 C7H8S2+ 1 156.0062 -0.24
156.9777 C6H5OS2+ 1 156.9776 0.42
157.0317 C7H9O2S+ 1 157.0318 -0.79
157.9854 C6H6OS2+ 1 157.9855 -0.44
170.9937 C7H7OS2+ 1 170.9933 2.58
171.9751 C6H5O2PS+ 1 171.9742 4.97
172.0006 C7H8OS2+ 1 172.0011 -2.92
173.0089 C7H9OS2+ 1 173.0089 -0.33
189.9851 C6H7O3PS+ 1 189.9848 1.73
201.9846 C7H7O3PS+ 1 201.9848 -1.22
202.9925 C7H8O3PS+ 1 202.9926 -0.52
203.9641 C6H5O4PS+ 1 203.9641 0.06
217.9621 C7H7O2PS2+ 1 217.962 0.5
218.987 C7H8O4PS+ 1 218.9875 -2.54
219.9417 C6H5O3PS2+ 1 219.9412 2.16
219.9953 C7H9O4PS+ 1 219.9954 -0.43
234.9646 C7H8O3PS2+ 1 234.9647 -0.37
237.9527 C6H7O4PS2+ 1 237.9518 3.63
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
62.99 1993097.4 47
80.9737 1817694.6 43
94.0413 18763310 444
96.9506 9363993 221
98.9843 3278657.2 77
110.0183 12470674 295
111.0263 1097723.1 25
125.0054 8581413 203
139.0211 5246502.5 124
139.9748 2219476 52
140.029 42204012 999
140.9828 2505484.2 59
142.0082 22724770 537
154.9984 7179428 169
155.9703 4665097.5 110
156.0062 30535290 722
156.9777 3656087.2 86
157.0317 27714700 656
157.9854 14542344 344
170.9937 1183465.4 28
171.9751 1401114.2 33
172.0006 1867641.2 44
173.0089 14222141 336
189.9851 2104615.2 49
201.9846 3156213 74
202.9925 1417096.4 33
203.9641 1989228.8 47
217.9621 6504569 153
218.987 5813772 137
219.9417 4770838 112
219.9953 4030678.2 95
234.9646 11703907 277
237.9527 1718529.1 40
//
