ACCESSION: MSBNK-Eawag-EQ370702
RECORD_TITLE: Fenthion-sulfoxide; 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 3707
CH$NAME: Fenthion-sulfoxide
CH$NAME: Mesulfenos
CH$NAME: O,O-Dimethyl O-[3-methyl-4-(methylsulfinyl)phenyl] phosphorothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O4PS2
CH$EXACT_MASS: 294.01494
CH$SMILES: CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C
CH$IUPAC: InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3
CH$LINK: CAS
3761-41-9
CH$LINK: PUBCHEM
CID:19577
CH$LINK: INCHIKEY
DLAPIMGBBDILHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
18444
CH$LINK: COMPTOX
DTXSID9058076
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 295.0216
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0222
MS$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: splash10-004j-0190000000-dce7cafcadb64708945b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.21
91.0542 C7H7+ 1 91.0542 -0.4
93.0099 C2H6O2P+ 1 93.01 -1.32
104.062 C8H8+ 1 104.0621 -0.02
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.18
109.0051 C2H6O3P+ 1 109.0049 1.77
111.0262 C6H7S+ 1 111.0263 -0.7
121.0648 C8H9O+ 1 121.0648 0.32
122.0726 C8H10O+ 1 122.0726 0.19
123.0263 C7H7S+ 1 123.0263 -0.39
124.9818 C2H6O2PS+ 1 124.9821 -2.51
125.0421 C7H9S+ 1 125.0419 0.9
127.0155 C2H8O4P+ 1 127.0155 0.38
134.0185 C8H6S+ 1 134.0185 -0.02
135.0264 C8H7S+ 1 135.0263 0.39
136.0342 C8H8S+ 1 136.0341 0.2
136.052 C8H8O2+ 1 136.0519 0.95
137.042 C8H9S+ 1 137.0419 0.45
138.0135 C7H6OS+ 1 138.0134 0.89
138.0499 C8H10S+ 1 138.0498 0.78
139.0213 C7H7OS+ 1 139.0212 0.34
141.9851 C2H7O3PS+ 1 141.9848 2.23
142.9928 C2H8O3PS+ 1 142.9926 0.85
152.9826 C7H5S2+ 1 152.9827 -0.58
153.0369 C8H9OS+ 1 153.0369 -0.02
153.9906 C7H6S2+ 1 153.9905 0.24
154.0447 C8H10OS+ 1 154.0447 0.34
165.9906 C8H6S2+ 1 165.9905 0.34
166.9985 C8H7S2+ 1 166.9984 0.73
168.0605 C9H12OS+ 1 168.0603 1.03
169.0139 C8H9S2+ 1 169.014 -0.76
169.9855 C7H6OS2+ 1 169.9855 0.07
170.0219 C8H10S2+ 1 170.0218 0.27
170.9933 C7H7OS2+ 1 170.9933 0.21
185.009 C8H9OS2+ 1 185.0089 0.41
186.0165 C8H10OS2+ 1 186.0168 -1.28
199.0519 C9H12O3P+ 1 199.0519 0.11
200.0058 C8H9O2PS+ 1 200.0055 1.26
201.0404 C9H13OS2+ 1 201.0402 0.68
216.0548 C9H13O4P+ 1 216.0546 0.99
217.0088 C8H10O3PS+ 1 217.0083 2.27
217.0627 C9H14O4P+ 1 217.0624 1.19
219.0244 C8H12O3PS+ 1 219.0239 2.34
229.0086 C9H10O3PS+ 1 229.0083 1.62
231.0241 C9H12O3PS+ 1 231.0239 0.61
231.9779 C8H9O2PS2+ 1 231.9776 1.34
232.0319 C9H13O3PS+ 1 232.0318 0.76
233.0397 C9H14O3PS+ 1 233.0396 0.52
245.0395 C10H14O3PS+ 1 245.0396 -0.32
245.9933 C9H11O2PS2+ 1 245.9933 0.33
246.9647 C8H8O3PS2+ 1 246.9647 0.08
247.0193 C9H12O4PS+ 1 247.0188 1.81
247.973 C8H9O3PS2+ 1 247.9725 2.08
249.9876 C8H11O3PS2+ 1 249.9882 -2.34
261.9883 C9H11O3PS2+ 1 261.9882 0.48
262.9961 C9H12O3PS2+ 1 262.996 0.54
264.004 C9H13O3PS2+ 1 264.0038 0.74
264.975 C8H10O4PS2+ 1 264.9753 -1
265.9824 C8H11O4PS2+ 1 265.9831 -2.51
277.0114 C10H14O3PS2+ 1 277.0116 -0.86
278.0197 C10H15O3PS2+ 1 278.0195 0.85
279.9988 C9H13O4PS2+ 1 279.9987 0.36
281.0066 C9H14O4PS2+ 1 281.0066 0.09
295.0223 C10H16O4PS2+ 1 295.0222 0.33
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
79.0542 48040.9 1
91.0542 67838.5 2
93.0099 118666.4 3
104.062 665821 20
105.0699 1381283.5 41
107.0492 76124.2 2
109.0051 223911.8 6
111.0262 68781.2 2
121.0648 134034.1 4
122.0726 59828.1 1
123.0263 98030.4 2
124.9818 302222.9 9
125.0421 34986.4 1
127.0155 1404259.6 42
134.0185 60840.5 1
135.0264 102490.5 3
136.0342 241563.4 7
136.052 49634.3 1
137.042 233578.3 7
138.0135 230095.5 6
138.0499 99111.4 2
139.0213 384223.7 11
141.9851 35320 1
142.9928 371334.1 11
152.9826 204581.6 6
153.0369 234792 7
153.9906 709956.4 21
154.0447 654008.2 19
165.9906 42357.7 1
166.9985 184047.7 5
168.0605 85517.7 2
169.0139 233125 7
169.9855 142069.2 4
170.0219 1268325.1 38
170.9933 45387.6 1
185.009 100436.7 3
186.0165 131314.5 3
199.0519 243798.7 7
200.0058 266553 8
201.0404 2500743.2 75
216.0548 55146.9 1
217.0088 89085.3 2
217.0627 379319.4 11
219.0244 90326.9 2
229.0086 66343.4 1
231.0241 81498.8 2
231.9779 205303.3 6
232.0319 3911060 117
233.0397 771229.6 23
245.0395 124225.3 3
245.9933 37226.7 1
246.9647 186246.6 5
247.0193 146860.3 4
247.973 158329.5 4
249.9876 106441.4 3
261.9883 1648711.1 49
262.9961 1283155.6 38
264.004 7432437.5 223
264.975 118169.7 3
265.9824 64841.2 1
277.0114 96867.3 2
278.0197 6794062 204
279.9988 33215788 999
281.0066 294829.4 8
295.0223 24493932 736
//