ACCESSION: MSBNK-Eawag-EQ01125405
RECORD_TITLE: Fenthion Oxon Sulfone; LC-ESI-QFT; MS2; CE: 75%; 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 11254
CH$NAME: Fenthion Oxon Sulfone
CH$NAME: dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O6PS
CH$EXACT_MASS: 294.0327
CH$SMILES: CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)(=O)C
CH$IUPAC: InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3
CH$LINK: CAS
14086-35-2
CH$LINK: PUBCHEM
CID:26449
CH$LINK: INCHIKEY
VUTHWSUXEOILTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24638
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322
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 4.335 min
MS$FOCUSED_ION: BASE_PEAK 295.0397
MS$FOCUSED_ION: PRECURSOR_M/Z 295.04
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$SPLASH: splash10-0fbc-9800000000-d37e83f5bc37d320bb11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9788 H2O2P+ 1 64.9787 0.92
65.0386 C5H5+ 1 65.0386 0.67
66.0465 C5H6+ 1 66.0464 1.4
67.0543 C5H7+ 1 67.0542 1.67
77.0385 C6H5+ 1 77.0386 -0.44
78.0464 C6H6+ 1 78.0464 -0.2
78.985 CH3O2S+ 1 78.9848 1.81
78.9943 CH4O2P+ 1 78.9943 -1.01
79.0542 C6H7+ 1 79.0542 -0.54
89.0384 C7H5+ 1 89.0386 -1.71
90.0463 C7H6+ 1 90.0464 -1.05
91.0542 C7H7+ 1 91.0542 0.01
93.0333 C6H5O+ 1 93.0335 -2.54
93.0699 C7H9+ 1 93.0699 -0.09
94.0414 C6H6O+ 1 94.0413 0.67
94.9894 CH4O3P+ 1 94.9893 1.51
95.0493 C6H7O+ 1 95.0491 1.98
95.9973 CH5O3P+ 1 95.9971 2.07
103.0542 C8H7+ 1 103.0542 -0.23
104.062 C8H8+ 1 104.0621 -0.06
105.0696 C8H9+ 1 105.0699 -2.43
107.0494 C7H7O+ 1 107.0491 2.07
108.057 C7H8O+ 1 108.057 0.38
109.0046 C2H6O3P+ 1 109.0049 -2.54
109.0643 C7H9O+ 1 109.0648 -4.51
112.9996 CH6O4P+ 1 112.9998 -1.75
117.0702 C9H9+ 1 117.0699 2.5
121.0649 C8H9O+ 1 121.0648 0.84
122.0727 C8H10O+ 1 122.0726 1.04
123.0439 C7H7O2+ 1 123.0441 -1.55
123.0804 C8H11O+ 1 123.0804 -0.57
127.0154 C2H8O4P+ 1 127.0155 -0.31
141.0312 C3H10O4P+ 1 141.0311 0.89
155.0258 C7H8O2P+ 1 155.0256 1.09
185.036 C8H10O3P+ 1 185.0362 -1.02
216.055 C9H13O4P+ 1 216.0546 2.05
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
64.9788 1174670 31
65.0386 8625384 227
66.0465 1579024.6 41
67.0543 1326416.8 35
77.0385 3651774.5 96
78.0464 37794972 999
78.985 2621839.5 69
78.9943 3889514.8 102
79.0542 5096637.5 134
89.0384 4028664.5 106
90.0463 6588273 174
91.0542 36916940 975
93.0333 1218149.1 32
93.0699 13869285 366
94.0414 1018359.1 26
94.9894 995169.8 26
95.0493 1813371.9 47
95.9973 1091970.2 28
103.0542 18742922 495
104.062 30802054 814
105.0696 6300789 166
107.0494 6066205.5 160
108.057 3202825.5 84
109.0046 8063312.5 213
109.0643 1376104.2 36
112.9996 1059088.6 27
117.0702 1236780.8 32
121.0649 8151279.5 215
122.0727 2462754.5 65
123.0439 2390891.5 63
123.0804 1150082.5 30
127.0154 27687934 731
141.0312 1682784.6 44
155.0258 1469604.8 38
185.036 1856386.5 49
216.055 1251966.5 33
//
