ACCESSION: MSBNK-Eawag-EQ01125407
RECORD_TITLE: Fenthion Oxon Sulfone; 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 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 120 % (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$SPLASH: splash10-004i-9200000000-9ef5d55ec3605f02109c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.94
51.023 C4H3+ 1 51.0229 0.64
52.031 C4H4+ 1 52.0308 4.59
53.0387 C4H5+ 1 53.0386 1.62
63.0229 C5H3+ 1 63.0229 -0.72
64.0307 C5H4+ 1 64.0308 -0.35
64.9788 H2O2P+ 1 64.9787 2.1
65.0385 C5H5+ 1 65.0386 -0.62
66.0465 C5H6+ 1 66.0464 1.63
67.0542 C5H7+ 1 67.0542 -0.04
77.0386 C6H5+ 1 77.0386 -0.24
78.0464 C6H6+ 1 78.0464 -0.3
78.9943 CH4O2P+ 1 78.9943 -0.53
79.0178 C5H3O+ 1 79.0178 -0.05
79.0542 C6H7+ 1 79.0542 -0.74
89.0385 C7H5+ 1 89.0386 -0.43
90.0465 C7H6+ 1 90.0464 1.49
91.0542 C7H7+ 1 91.0542 -0.5
93.0698 C7H9+ 1 93.0699 -0.5
94.9895 CH4O3P+ 1 94.9893 2.31
95.049 C6H7O+ 1 95.0491 -1.47
103.0542 C8H7+ 1 103.0542 -0.08
107.0492 C7H7O+ 1 107.0491 0.5
108.0573 C7H8O+ 1 108.057 2.78
112.9998 CH6O4P+ 1 112.9998 -0.54
121.0646 C8H9O+ 1 121.0648 -1.3
127.0154 C2H8O4P+ 1 127.0155 -0.25
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.0152 977119.4 32
51.023 4695565 155
52.031 655751.3 21
53.0387 2948320.8 97
63.0229 3115339.5 103
64.0307 1457546.8 48
64.9788 2507523.2 83
65.0385 20327508 674
66.0465 2150181.2 71
67.0542 1146009.4 38
77.0386 16052830 533
78.0464 30086666 999
78.9943 5771265 191
79.0178 942019.9 31
79.0542 4464460 148
89.0385 21302100 707
90.0465 3402702 112
91.0542 19651664 652
93.0698 2090698.6 69
94.9895 1316898.6 43
95.049 3974614.2 131
103.0542 19655298 652
107.0492 4758185 157
108.0573 1022079.6 33
112.9998 1271820.2 42
121.0646 681351.3 22
127.0154 7420169.5 246
//
