ACCESSION: MSBNK-Eawag-EQ370304
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 60; 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 3703
CH$NAME: Fenamiphos-sulfone
CH$NAME: Fenamiphos sulphone
CH$NAME: Ethyl 3-methyl-4-(methylsulfonyl)phenyl isopropylphosphoramidate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22NO5PS
CH$EXACT_MASS: 335.09563
CH$SMILES: CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C
CH$IUPAC: InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)
CH$LINK: CAS
31972-44-8
CH$LINK: PUBCHEM
CID:36028
CH$LINK: INCHIKEY
LVNYJXIBJFXIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33142
CH$LINK: COMPTOX
DTXSID3037547
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 336.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1029
MS$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: splash10-052r-0900000000-83bf1cf8f876f47e2856
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.15
55.0179 C3H3O+ 1 55.0178 0.71
58.0652 C3H8N+ 1 58.0651 0.59
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 2 67.0542 0.2
77.0385 C6H5+ 1 77.0386 -1.51
78.0463 C6H6+ 2 78.0464 -0.79
78.9848 CH3O2S+ 1 78.9848 0.04
79.0542 C6H7+ 2 79.0542 0.04
79.9895 H3NO2P+ 2 79.9896 -0.64
80.0621 C6H8+ 2 80.0621 0.23
81.0699 C6H9+ 2 81.0699 -0.08
90.0464 C7H6+ 2 90.0464 0.32
91.0542 C7H7+ 2 91.0542 0.26
92.062 C7H8+ 2 92.0621 -0.13
93.0335 C6H5O+ 2 93.0335 0.52
94.0413 C6H6O+ 2 94.0413 -0.17
95.0491 C6H7O+ 2 95.0491 0.09
98.0002 H5NO3P+ 2 98.0002 0.45
103.0542 C8H7+ 2 103.0542 0.03
105.0335 C7H5O+ 2 105.0335 0.46
105.0448 C6H5N2+ 2 105.0447 0.34
105.07 C8H9+ 2 105.0699 0.89
106.0413 C3H9NOP+ 2 106.0416 -2.61
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 2 107.0491 0.64
107.073 C7H9N+ 1 107.073 0.55
108.057 C7H8O+ 2 108.057 0.13
109.0648 C7H9O+ 2 109.0648 0.26
111.0263 C6H7S+ 2 111.0263 0.02
112.0158 CH7NO3P+ 2 112.0158 0.03
117.0699 C9H9+ 2 117.0699 0.11
118.0778 C9H10+ 2 118.0777 0.49
119.0605 C7H7N2+ 2 119.0604 0.63
120.0571 C8H8O+ 2 120.057 1.2
121.0108 C3H8NPS+ 2 121.011 -1.14
121.0648 C8H9O+ 2 121.0648 0.24
122.0362 C7H6O2+ 2 122.0362 0.16
123.0264 C7H7S+ 2 123.0263 0.67
123.0441 C7H7O2+ 2 123.0441 0.03
123.0805 C8H11O+ 2 123.0804 0.23
124.0521 C3H11NO2P+ 2 124.0522 -0.9
127.0307 C6H8OP+ 1 127.0307 0.17
134.0966 C9H12N+ 1 134.0964 1
135.0805 C9H11O+ 2 135.0804 0.21
136.0885 C5H15NOP+ 2 136.0886 -0.79
137.0056 C7H5OS+ 2 137.0056 0.13
139.0213 C7H7OS+ 2 139.0212 0.56
151.0215 C4H10NOPS+ 2 151.0215 -0.09
152.0261 C7H7NOP+ 2 152.026 0.74
153.0101 C7H6O2P+ 1 153.01 0.38
155.0162 C7H7O2S+ 2 155.0161 0.73
155.0258 C7H8O2P+ 1 155.0256 0.82
157.0412 C7H10O2P+ 1 157.0413 -0.72
169.0282 C11H5O2+ 2 169.0284 -1.28
170.0128 C7H7O3P+ 1 170.0127 0.28
170.0366 C7H9NO2P+ 2 170.0365 0.46
171.0206 C7H8O3P+ 1 171.0206 0.37
173.0365 C7H10O3P+ 1 173.0362 1.46
175.0154 C6H8O4P+ 1 175.0155 -0.52
184.9999 C7H6O4P+ 1 184.9998 0.64
185.0265 C8H9O3S+ 2 185.0267 -0.77
185.0363 C8H10O3P+ 1 185.0362 0.61
186.0079 C7H7O4P+ 1 186.0076 1.58
186.0318 C7H9NO3P+ 2 186.0315 2.06
187.0159 C7H8O4P+ 1 187.0155 2.4
187.0398 C7H10NO3P+ 2 187.0393 2.56
188.0472 C11H8O3+ 2 188.0468 1.94
188.9769 C6H6O3PS+ 2 188.977 -0.41
189.0306 C7H10O4P+ 1 189.0311 -2.71
190.9925 C6H8O3PS+ 2 190.9926 -0.51
196.0524 C9H11NO2P+ 2 196.0522 1.06
197.0371 C9H10O3P+ 1 197.0362 4.78
200.9768 C7H6O3PS+ 2 200.977 -0.69
201.0311 C8H10O4P+ 1 201.0311 -0.31
202.0628 C8H13NO3P+ 2 202.0628 0.22
203.0468 C8H12O4P+ 1 203.0468 0.14
214.0629 C9H13NO3P+ 2 214.0628 0.62
218.9877 C7H8O4PS+ 2 218.9875 0.9
230.9877 C8H8O4PS+ 1 230.9875 0.77
248.014 C8H11NO4PS+ 2 248.0141 -0.45
248.9982 C8H10O5PS+ 1 248.9981 0.33
266.0248 C8H13NO5PS+ 2 266.0247 0.58
267.0088 C8H12O6PS+ 2 267.0087 0.55
285.0192 C13H7N3O3S+ 2 285.0203 -3.91
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0021 23800.8 1
55.0179 47126 2
58.0652 115954.2 5
65.0386 286640.3 14
67.0542 100837.5 5
77.0385 41751.9 2
78.0463 32848.4 1
78.9848 1269330.8 65
79.0542 237809.9 12
79.9895 26210 1
80.0621 118448.9 6
81.0699 32921.9 1
90.0464 50628 2
91.0542 1885738.8 96
92.062 31978 1
93.0335 92032.1 4
94.0413 63816.9 3
95.0491 118919.9 6
98.0002 688568 35
103.0542 37049.9 1
105.0335 35015.2 1
105.0448 33732.7 1
105.07 173068.8 8
106.0413 34195.6 1
106.0652 145255.4 7
107.0492 730496.2 37
107.073 425475.9 21
108.057 15444825 791
109.0648 5642532 289
111.0263 370225.9 18
112.0158 574665.4 29
117.0699 163783.4 8
118.0778 81911.9 4
119.0605 877666.6 44
120.0571 33708.2 1
121.0108 72460 3
121.0648 287300.1 14
122.0362 110568.8 5
123.0264 63603.4 3
123.0441 338938.7 17
123.0805 112151.8 5
124.0521 59312.6 3
127.0307 38585.2 1
134.0966 52729.3 2
135.0805 136580.4 7
136.0885 34033.3 1
137.0056 34808.4 1
139.0213 3455834.5 177
151.0215 111258.3 5
152.0261 38110.8 1
153.0101 309172.9 15
155.0162 34807.3 1
155.0258 29570.8 1
157.0412 29309 1
169.0282 88114.2 4
170.0128 256025.8 13
170.0366 1529688.8 78
171.0206 534512 27
173.0365 66710.1 3
175.0154 108227.8 5
184.9999 117186.4 6
185.0265 93089 4
185.0363 82941.2 4
186.0079 193376.5 9
186.0318 57188.5 2
187.0159 93565.9 4
187.0398 1242497.4 63
188.0472 19490344 999
188.9769 188229.8 9
189.0306 46978.4 2
190.9925 36990.3 1
196.0524 41253 2
197.0371 448427.2 22
200.9768 52183 2
201.0311 82655.7 4
202.0628 355917.6 18
203.0468 35383 1
214.0629 588353.4 30
218.9877 1382847 70
230.9877 33539 1
248.014 47439.2 2
248.9982 489808.2 25
266.0248 958183.6 49
267.0088 1010326.9 51
285.0192 41338.1 2
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