ACCESSION: MSBNK-Eawag-EQ01125208
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-016v-9300000000-816e4e3466a6bf0f284b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.12
53.0386 C4H5+ 1 53.0386 0.33
62.9631 O2P+ 1 62.963 0.87
64.9788 H2O2P+ 1 64.9787 1.16
65.0386 C5H5+ 1 65.0386 0.09
66.0464 C5H6+ 1 66.0464 -0.1
67.0543 C5H7+ 1 67.0542 1.78
68.9794 C3HS+ 1 68.9793 1.48
69.9872 C3H2S+ 1 69.9872 0.74
70.9949 C3H3S+ 1 70.995 -1.37
77.0385 C6H5+ 1 77.0386 -0.94
78.0465 C6H6+ 1 78.0464 1.75
78.9402 OPS+ 1 78.9402 -0.17
80.9736 H2O3P+ 1 80.9736 0.53
81.0336 C5H5O+ 1 81.0335 1.27
84.003 C4H4S+ 1 84.0028 2.16
85.0108 C4H5S+ 1 85.0106 1.64
94.0413 C6H6O+ 1 94.0413 0.18
94.9952 C5H3S+ 1 94.995 1.64
95.0492 C6H7O+ 1 95.0491 0.29
96.0029 C5H4S+ 1 96.0028 0.29
96.9507 H2O2PS+ 1 96.9508 -0.93
97.0106 C5H5S+ 1 97.0106 -0.79
98.9842 H4O4P+ 1 98.9842 0.33
108.0028 C6H4S+ 1 108.0028 -0.42
109.0108 C6H5S+ 1 109.0106 1.49
110.0185 C6H6S+ 1 110.0185 0.25
113.0056 C5H5OS+ 1 113.0056 0.31
114.9613 H4O3PS+ 1 114.9613 -0.57
125.0056 C6H5OS+ 1 125.0056 0.43
139.0217 C7H7OS+ 1 139.0212 3.37
139.9752 C6H4S2+ 1 139.9749 2.32
140.0292 C7H8OS+ 1 140.029 1.51
140.983 C6H5S2+ 1 140.9827 2.1
141.0006 C6H5O2S+ 1 141.0005 1.15
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
51.0229 1007150.3 34
53.0386 4571148 156
62.9631 1986488 68
64.9788 9070543 310
65.0386 13174513 451
66.0464 18303014 627
67.0543 2440646.8 83
68.9794 2220417.5 76
69.9872 2116188.2 72
70.9949 1082961.4 37
77.0385 5878345 201
78.0465 1853697.1 63
78.9402 6343551.5 217
80.9736 3402330 116
81.0336 7784864.5 266
84.003 1558856.5 53
85.0108 1572281.6 53
94.0413 29151802 999
94.9952 2220983.2 76
95.0492 1209932.4 41
96.0029 3249386.2 111
96.9507 8727691 299
97.0106 14062638 481
98.9842 4549019 155
108.0028 8235368.5 282
109.0108 3412396.8 116
110.0185 6647731 227
113.0056 2514395.5 86
114.9613 1971556.1 67
125.0056 21296736 729
139.0217 2220563.2 76
139.9752 1562573.9 53
140.0292 1998067.2 68
140.983 5961680 204
141.0006 2225137.2 76
//
