ACCESSION: MSBNK-Eawag-EQ01125207
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0006-7900000000-79ab144f2ed5e8b2c49a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.25
62.99 CH3OS+ 1 62.9899 2.03
64.9787 H2O2P+ 1 64.9787 0.8
65.0386 C5H5+ 1 65.0386 -0.38
66.0464 C5H6+ 1 66.0464 -0.45
67.0543 C5H7+ 1 67.0542 0.87
69.9871 C3H2S+ 1 69.9872 -1.33
77.0387 C6H5+ 1 77.0386 1.64
78.0466 C6H6+ 1 78.0464 2.93
78.9401 OPS+ 1 78.9402 -1.23
80.9738 H2O3P+ 1 80.9736 2.51
81.0334 C5H5O+ 1 81.0335 -0.71
84.0029 C4H4S+ 1 84.0028 1.34
85.0105 C4H5S+ 1 85.0106 -1.95
94.0413 C6H6O+ 1 94.0413 -0.06
96.0029 C5H4S+ 1 96.0028 0.93
96.9508 H2O2PS+ 1 96.9508 0.48
97.0106 C5H5S+ 1 97.0106 -0.08
98.9843 H4O4P+ 1 98.9842 1.25
108.0027 C6H4S+ 1 108.0028 -1.05
110.0184 C6H6S+ 1 110.0185 -0.86
111.0262 C6H7S+ 1 111.0263 -1.32
113.0058 C5H5OS+ 1 113.0056 2.2
114.961 H4O3PS+ 1 114.9613 -3.23
125.0056 C6H5OS+ 1 125.0056 0.19
139.0213 C7H7OS+ 1 139.0212 0.41
139.9751 C6H4S2+ 1 139.9749 1.12
140.029 C7H8OS+ 1 140.029 -0.45
140.9828 C6H5S2+ 1 140.9827 0.91
141.0005 C6H5O2S+ 1 141.0005 0.5
142.0087 C6H6O2S+ 1 142.0083 2.55
154.998 C7H7S2+ 1 154.9984 -2.32
155.9704 C6H4OS2+ 1 155.9698 3.83
156.0068 C7H8S2+ 1 156.0062 3.87
156.978 C6H5OS2+ 1 156.9776 2.56
157.9855 C6H6OS2+ 1 157.9855 0.23
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0385 755710.7 20
62.99 908926 24
64.9787 3368972.2 91
65.0386 2829566 77
66.0464 7661159.5 209
67.0543 929695.1 25
69.9871 918921.4 25
77.0387 2493522.8 68
78.0466 1016800.4 27
78.9401 2060988.2 56
80.9738 2246518.2 61
81.0334 1851805.2 50
84.0029 1683924.9 45
85.0105 1485469.5 40
94.0413 36588988 999
96.0029 1987260.4 54
96.9508 10848640 296
97.0106 4853391.5 132
98.9843 3875381.8 105
108.0027 4211114 114
110.0184 14554549 397
111.0262 4562301 124
113.0058 1321417.8 36
114.961 3837273 104
125.0056 25463746 695
139.0213 7743601.5 211
139.9751 1168992.5 31
140.029 12120836 330
140.9828 11548882 315
141.0005 5224527 142
142.0087 2683629 73
154.998 3648556.8 99
155.9704 956576.7 26
156.0068 3177617.8 86
156.978 2688185 73
157.9855 1188965 32
//
