ACCESSION: MSBNK-Eawag-EQ359902
RECORD_TITLE: Fenthion-sulfone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3599
CH$NAME: Fenthion-sulfone
CH$NAME: Fenthione sulphone
CH$NAME: O,O-Dimethyl O-[3-methyl-4-(methylsulfonyl)phenyl] phosphorothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O5PS2
CH$EXACT_MASS: 310.00985
CH$SMILES: CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C
CH$IUPAC: InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3
CH$LINK: CAS
3761-42-0
CH$LINK: PUBCHEM
CID:19578
CH$LINK: INCHIKEY
ZDHYERRNXRANLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
18445
CH$LINK: COMPTOX
DTXSID6041975
AC$INSTRUMENT: Q Exactive Plus 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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 311.0163
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0171
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03nd-0973000000-6a627d2f1aff96b721b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0184 C2H6S+ 1 62.0185 -1.65
77.0383 C6H5+ 1 77.0386 -3.59
78.9942 CH4O2P+ 1 78.9943 -1.42
79.0541 C6H7+ 1 79.0542 -1.22
91.0541 C7H7+ 1 91.0542 -0.95
93.01 C2H6O2P+ 1 93.01 -0.24
94.9618 CH3OS2+ 1 94.962 -2.03
104.062 C8H8+ 1 104.0621 -0.88
105.0698 C8H9+ 1 105.0699 -0.44
107.049 C7H7O+ 1 107.0491 -1.69
109.0046 C2H6O3P+ 1 109.0049 -2.91
110.9661 CH4O2PS+ 1 110.9664 -2.46
121.0106 C7H5S+ 1 121.0106 -0.64
121.0647 C8H9O+ 1 121.0648 -0.59
122.0184 C7H6S+ 1 122.0185 -0.35
122.0725 C8H10O+ 1 122.0726 -0.79
123.0262 C7H7S+ 1 123.0263 -1.04
123.0442 C7H7O2+ 1 123.0441 0.85
124.034 C7H8S+ 1 124.0341 -0.59
124.982 C2H6O2PS+ 1 124.9821 -0.35
127.0154 C2H8O4P+ 1 127.0155 -0.8
135.0256 C8H7S+ 1 135.0263 -4.87
136.0341 C8H8S+ 1 136.0341 -0.17
136.0518 C8H8O2+ 1 136.0519 -0.52
137.0419 C8H9S+ 1 137.0419 -0.35
138.0496 C8H10S+ 1 138.0498 -1.18
139.0156 C3H8O4P+ 1 139.0155 1.21
139.0211 C7H7OS+ 1 139.0212 -1.17
141.0309 C3H10O4P+ 1 141.0311 -1.29
142.9926 C2H8O3PS+ 1 142.9926 -0.41
151.0208 C8H7OS+ 1 151.0212 -2.6
152.9827 C7H5S2+ 1 152.9827 -0.19
153.0367 C8H9OS+ 1 153.0369 -1.39
154.0446 C8H10OS+ 1 154.0447 -0.37
154.9982 C7H7S2+ 2 154.9984 -0.96
157.0083 C3H10O3PS+ 1 157.0083 -0.12
166.9983 C8H7S2+ 2 166.9984 -0.53
168.006 C7H4O5+ 2 168.0053 3.84
168.9869 C7H6OPS+ 1 168.9871 -1.47
169.0317 C8H9O2S+ 1 169.0318 -0.63
169.9853 C7H6OS2+ 1 169.9855 -0.75
185.0089 C8H9OS2+ 1 185.0089 -0.34
185.0268 C8H9O3S+ 1 185.0267 0.64
185.0362 C8H10O3P+ 1 185.0362 -0.15
197.0378 C8H9N2O2S+ 2 197.0379 -0.68
199.0518 C9H12O3P+ 1 199.0519 -0.29
200.0054 C8H9O2PS+ 1 200.0055 -0.44
201.0038 C8H9O2S2+ 1 201.0038 -0.44
201.0133 C8H10O2PS+ 1 201.0134 -0.47
201.0579 C9H13O3S+ 1 201.058 -0.41
202.9926 C7H8O3PS+ 1 202.9926 -0.24
215.0293 C9H12O2PS+ 1 215.029 1.52
215.0469 C9H12O4P+ 1 215.0468 0.5
216.0005 C8H9O3PS+ 1 216.0005 -0.01
217.0083 C8H10O3PS+ 1 217.0083 0.24
217.0351 C9H13O2S2+ 1 217.0351 -0.04
217.0624 C9H14O4P+ 1 217.0624 -0.06
219.0239 C8H12O3PS+ 1 219.0239 0.01
230.9699 C8H8O2PS2+ 1 230.9698 0.33
231.0237 C9H12O3PS+ 1 231.0239 -1.03
232.0317 C9H13O3PS+ 1 232.0318 -0.23
233.0395 C9H14O3PS+ 1 233.0396 -0.25
234.9646 C7H8O3PS2+ 1 234.9647 -0.34
246.9646 C8H8O3PS2+ 1 246.9647 -0.6
247.0551 C10H16O3PS+ 1 247.0552 -0.4
248.0266 C9H13O4PS+ 1 248.0267 -0.27
248.9802 C8H10O3PS2+ 1 248.9803 -0.48
264.9748 C8H10O4PS2+ 1 264.9753 -1.79
278.9908 C9H12O4PS2+ 1 278.9909 -0.37
297.0014 C9H14O5PS2+ 1 297.0015 -0.43
311.0169 C10H16O5PS2+ 1 311.0171 -0.7
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
62.0184 430252.4 2
77.0383 151821.8 1
78.9942 3533134.2 23
79.0541 930216.2 6
91.0541 5871034 38
93.01 392733 2
94.9618 188723.4 1
104.062 9584880 63
105.0698 19616234 129
107.049 759635.9 5
109.0046 3922552.8 25
110.9661 386464.9 2
121.0106 343098.9 2
121.0647 982710.6 6
122.0184 512562.1 3
122.0725 817653.2 5
123.0262 3428186.5 22
123.0442 483971.7 3
124.034 730937.1 4
124.982 113407712 750
127.0154 78247632 518
135.0256 271428.5 1
136.0341 4264163 28
136.0518 647767.1 4
137.0419 67760096 448
138.0496 1803505.6 11
139.0156 451828.9 2
139.0211 6432218 42
141.0309 401114.8 2
142.9926 106123072 702
151.0208 175216.4 1
152.9827 443336 2
153.0367 177882.9 1
154.0446 478043.1 3
154.9982 3055842.2 20
157.0083 3490254.5 23
166.9983 616612.9 4
168.006 516679.7 3
168.9869 595252.9 3
169.0317 663681.4 4
169.9853 1511458.2 10
185.0089 2388784.8 15
185.0268 571602.4 3
185.0362 2547556.2 16
197.0378 1006620.4 6
199.0518 3901200.8 25
200.0054 27125014 179
201.0038 2433600 16
201.0133 7993874 52
201.0579 4944617.5 32
202.9926 589489.1 3
215.0293 800724.7 5
215.0469 563518.6 3
216.0005 3326378.8 22
217.0083 2439184.2 16
217.0351 41874784 277
217.0624 6582673.5 43
219.0239 4422510.5 29
230.9699 1328100.6 8
231.0237 834864.9 5
232.0317 56392536 373
233.0395 50457416 334
234.9646 164383.5 1
246.9646 7767388.5 51
247.0551 12622573 83
248.0266 865103.5 5
248.9802 6412395.5 42
264.9748 2209445 14
278.9908 51780312 342
297.0014 95232424 630
311.0169 150884768 999
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