ACCESSION: MSBNK-Eawag-EQ01125209
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-014i-9100000000-5d74a247ec260bbeb89a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.18
53.0386 C4H5+ 1 53.0386 -0.46
62.963 O2P+ 1 62.963 -0.35
64.9787 H2O2P+ 1 64.9787 0.57
65.0386 C5H5+ 1 65.0386 -0.03
66.0464 C5H6+ 1 66.0464 -0.33
67.0542 C5H7+ 1 67.0542 -0.95
68.9794 C3HS+ 1 68.9793 0.15
69.9874 C3H2S+ 1 69.9872 2.7
70.9953 C3H3S+ 1 70.995 4.22
77.0385 C6H5+ 1 77.0386 -0.54
78.9402 OPS+ 1 78.9402 0.02
80.9739 H2O3P+ 1 80.9736 3.45
81.0336 C5H5O+ 1 81.0335 1.17
84.0031 C4H4S+ 1 84.0028 3.43
85.0107 C4H5S+ 1 85.0106 1.01
94.0413 C6H6O+ 1 94.0413 0.35
94.9953 C5H3S+ 1 94.995 3.16
95.0491 C6H7O+ 1 95.0491 -0.83
96.003 C5H4S+ 1 96.0028 1.48
96.9508 H2O2PS+ 1 96.9508 0.56
97.0107 C5H5S+ 1 97.0106 0.55
98.9842 H4O4P+ 1 98.9842 0.02
108.0028 C6H4S+ 1 108.0028 -0.49
109.0105 C6H5S+ 1 109.0106 -1.8
111.0263 C6H7S+ 1 111.0263 -0.15
114.9615 H4O3PS+ 1 114.9613 1.15
125.0056 C6H5OS+ 1 125.0056 0.31
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
51.0229 2075726.2 134
53.0386 6414127.5 414
62.963 3053989.5 197
64.9787 8058099.5 520
65.0386 15466557 999
66.0464 14348091 926
67.0542 1462629.1 94
68.9794 3922414 253
69.9874 2138648 138
70.9953 1179494.1 76
77.0385 2773769.8 179
78.9402 4395580.5 283
80.9739 1705439.9 110
81.0336 7894797.5 509
84.0031 724159 46
85.0107 646853.9 41
94.0413 10609248 685
94.9953 1591929 102
95.0491 1050407.4 67
96.003 3084701.2 199
96.9508 3004999.5 194
97.0107 9055265 584
98.9842 3967649 256
108.0028 5949142.5 384
109.0105 849593.2 54
111.0263 644949.8 41
114.9615 1654145.6 106
125.0056 7638961 493
//
