ACCESSION: MSBNK-Eawag-EQ01125204
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-0930000000-f54ba178cf7c548526d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9898 CH3OS+ 1 62.9899 -1
78.9674 CH3S2+ 1 78.9671 4.48
80.9736 H2O3P+ 1 80.9736 -0.32
94.0414 C6H6O+ 1 94.0413 0.51
109.0045 C2H6O3P+ 1 109.0049 -3.45
110.0184 C6H6S+ 1 110.0185 -0.31
125.0057 C6H5OS+ 1 125.0056 1.1
139.9751 C6H4S2+ 1 139.9749 1.23
140.029 C7H8OS+ 1 140.029 -0.34
142.0084 C6H6O2S+ 1 142.0083 0.62
154.9986 C7H7S2+ 1 154.9984 1.42
156.0062 C7H8S2+ 1 156.0062 0.35
157.0317 C7H9O2S+ 1 157.0318 -0.3
157.9854 C6H6OS2+ 1 157.9855 -0.54
170.9934 C7H7OS2+ 1 170.9933 0.89
172.0007 C7H8OS2+ 1 172.0011 -2.48
173.0089 C7H9OS2+ 1 173.0089 -0.16
201.9852 C7H7O3PS+ 1 201.9848 1.95
217.9621 C7H7O2PS2+ 1 217.962 0.78
218.9876 C7H8O4PS+ 1 218.9875 0.04
219.941 C6H5O3PS2+ 1 219.9412 -0.96
219.9958 C7H9O4PS+ 1 219.9954 2.06
234.9649 C7H8O3PS2+ 1 234.9647 0.67
235.973 C7H9O3PS2+ 1 235.9725 1.85
237.952 C6H7O4PS2+ 1 237.9518 0.93
252.9756 C7H10O4PS2+ 1 252.9753 1.39
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
62.9898 1282641.9 17
78.9674 694215.8 9
80.9736 642664.2 9
94.0414 10651205 149
109.0045 4210996.5 59
110.0184 6057349.5 84
125.0057 4034615.5 56
139.9751 1432085.2 20
140.029 26469924 371
142.0084 11258771 157
154.9986 2607364.8 36
156.0062 23090612 323
157.0317 71227872 999
157.9854 9157506 128
170.9934 2200545.5 30
172.0007 2282013.2 32
173.0089 49379976 692
201.9852 1491977.8 20
217.9621 6323665.5 88
218.9876 17535982 245
219.941 4161754.5 58
219.9958 1475885.2 20
234.9649 44550108 624
235.973 2717921.8 38
237.952 5764186 80
252.9756 6276001 88
//
