ACCESSION: MSBNK-Eawag-EQ01125404
RECORD_TITLE: Fenthion Oxon Sulfone; 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 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 60 % (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$SPLASH: splash10-0v03-4920000000-b735e759496bf7cbc6a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.21
67.0542 C5H7+ 1 67.0542 -0.72
77.0385 C6H5+ 1 77.0386 -1.13
78.0464 C6H6+ 1 78.0464 0.39
78.9849 CH3O2S+ 1 78.9848 1.42
78.9944 CH4O2P+ 1 78.9943 0.24
79.0543 C6H7+ 1 79.0542 0.42
89.0388 C7H5+ 1 89.0386 2.92
90.0463 C7H6+ 1 90.0464 -1.14
91.0542 C7H7+ 1 91.0542 -0.08
93.0334 C6H5O+ 1 93.0335 -1.15
93.0699 C7H9+ 1 93.0699 0.4
94.0416 C6H6O+ 1 94.0413 2.7
95.9971 CH5O3P+ 1 95.9971 0.09
103.0543 C8H7+ 1 103.0542 0.44
104.062 C8H8+ 1 104.0621 -0.28
105.0698 C8H9+ 1 105.0699 -0.33
107.049 C7H7O+ 1 107.0491 -0.92
108.0573 C7H8O+ 1 108.057 2.85
109.0048 C2H6O3P+ 1 109.0049 -0.86
109.0651 C7H9O+ 1 109.0648 2.77
113.0002 CH6O4P+ 1 112.9998 3.44
117.0699 C9H9+ 1 117.0699 -0.1
121.0648 C8H9O+ 1 121.0648 -0.04
122.073 C8H10O+ 1 122.0726 3.16
123.0442 C7H7O2+ 1 123.0441 1.24
127.0155 C2H8O4P+ 1 127.0155 -0.13
139.021 C7H7OS+ 1 139.0212 -1.79
141.031 C3H10O4P+ 1 141.0311 -1.16
155.0257 C7H8O2P+ 1 155.0256 0.4
184.0284 C8H9O3P+ 1 184.0284 0.29
185.0365 C8H10O3P+ 1 185.0362 1.62
201.0587 C9H13O3S+ 1 201.058 3.44
215.0472 C9H12O4P+ 1 215.0468 1.9
216.0551 C9H13O4P+ 1 216.0546 2.54
217.0625 C9H14O4P+ 1 217.0624 0.3
263.0148 C9H12O5PS+ 1 263.0138 4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0385 4912948.5 77
67.0542 848005.4 13
77.0385 2220191.8 35
78.0464 18539324 292
78.9849 3179833 50
78.9944 1176884.5 18
79.0543 5083578 80
89.0388 1058404.6 16
90.0463 2569917 40
91.0542 27364898 431
93.0334 979869.9 15
93.0699 13109890 206
94.0416 1416777.4 22
95.9971 2965274.5 46
103.0543 10418723 164
104.062 63324836 999
105.0698 10083374 159
107.049 3705883.2 58
108.0573 1270911.8 20
109.0048 6596144 104
109.0651 1673935.6 26
113.0002 1025351.9 16
117.0699 1963446.6 30
121.0648 16766030 264
122.073 3882093.2 61
123.0442 2639020.2 41
127.0155 24217582 382
139.021 962006.1 15
141.031 2600054 41
155.0257 1400422.5 22
184.0284 1060280.5 16
185.0365 4091953.8 64
201.0587 2366514.5 37
215.0472 1166591.6 18
216.0551 3537129.5 55
217.0625 40159660 633
263.0148 1434755 22
//
