ACCESSION: MSBNK-Eawag-EQ01125206
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0006-2900000000-e9e06980055e99d777bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.99 CH3OS+ 1 62.9899 0.76
80.9738 H2O3P+ 1 80.9736 1.94
94.0413 C6H6O+ 1 94.0413 -0.22
96.0029 C5H4S+ 1 96.0028 1.33
96.9508 H2O2PS+ 1 96.9508 0.01
97.0109 C5H5S+ 1 97.0106 2.12
98.9842 H4O4P+ 1 98.9842 0.33
107.049 C7H7O+ 1 107.0491 -1.14
110.0185 C6H6S+ 1 110.0185 0.39
111.0267 C6H7S+ 1 111.0263 3.91
114.9609 H4O3PS+ 1 114.9613 -3.76
123.9981 C6H4OS+ 1 123.9977 2.64
125.0054 C6H5OS+ 1 125.0056 -1.34
139.0212 C7H7OS+ 1 139.0212 0.19
140.029 C7H8OS+ 1 140.029 -0.01
140.9829 C6H5S2+ 1 140.9827 1.24
141 C6H5O2S+ 1 141.0005 -3.61
142.0083 C6H6O2S+ 1 142.0083 -0.03
154.9983 C7H7S2+ 1 154.9984 -0.54
155.9698 C6H4OS2+ 1 155.9698 0.02
156.0064 C7H8S2+ 1 156.0062 1.43
156.978 C6H5OS2+ 1 156.9776 2.36
157.0318 C7H9O2S+ 1 157.0318 0.28
157.9857 C6H6OS2+ 1 157.9855 1.78
171.9748 C6H5O2PS+ 1 171.9742 3.37
172.0006 C7H8OS2+ 1 172.0011 -2.83
173.009 C7H9OS2+ 1 173.0089 0.2
201.9858 C7H7O3PS+ 1 201.9848 4.97
203.965 C6H5O4PS+ 1 203.9641 4.7
218.9884 C7H8O4PS+ 1 218.9875 3.94
219.9421 C6H5O3PS2+ 1 219.9412 4.03
219.9963 C7H9O4PS+ 1 219.9954 4.14
234.9644 C7H8O3PS2+ 1 234.9647 -1.21
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
62.99 2087043.5 59
80.9738 2430936.8 68
94.0413 28825674 815
96.0029 787362.6 22
96.9508 12007649 339
97.0109 2015993.1 57
98.9842 3470128.5 98
107.049 883254.1 24
110.0185 15931958 450
111.0267 1042779.2 29
114.9609 3834448.8 108
123.9981 871429.1 24
125.0054 11296083 319
139.0212 10402594 294
140.029 35316356 999
140.9829 6650764 188
141 5645770 159
142.0083 18702454 529
154.9983 9463486 267
155.9698 5010790 141
156.0064 18431504 521
156.978 4362447 123
157.0318 7779937.5 220
157.9857 9206835 260
171.9748 1206278 34
172.0006 1713171.4 48
173.009 1873000 52
201.9858 1449756.4 41
203.965 1976985.8 55
218.9884 820719.4 23
219.9421 2177200.8 61
219.9963 1815602.1 51
234.9644 1181993.9 33
//
