ACCESSION: MSBNK-Eawag-EQ370306
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a4i-6900000000-93556663ad4611e3d2da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.91
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.2
58.0652 C3H8N+ 1 58.0651 0.94
63.0229 C5H3+ 1 63.0229 -0.1
65.0386 C5H5+ 2 65.0386 0.36
66.0464 C5H6+ 2 66.0464 0.28
67.0542 C5H7+ 2 67.0542 0.35
68.0257 C4H4O+ 2 68.0257 0.64
77.0385 C6H5+ 2 77.0386 -0.6
78.0464 C6H6+ 2 78.0464 0.24
78.9848 CH3O2S+ 1 78.9848 0.04
79.0542 C6H7+ 2 79.0542 0.04
80.062 C6H8+ 2 80.0621 -0.15
81.0336 C5H5O+ 2 81.0335 0.73
81.0699 C6H9+ 2 81.0699 0.16
85.0106 C4H5S+ 2 85.0106 -0.56
89.0386 C7H5+ 2 89.0386 0.04
90.0465 C7H6+ 2 90.0464 0.87
91.0543 C7H7+ 2 91.0542 0.48
92.062 C7H8+ 2 92.0621 -0.13
93.0336 C6H5O+ 2 93.0335 0.74
93.0574 C6H7N+ 1 93.0573 1.07
93.07 C7H9+ 2 93.0699 0.79
94.0414 C6H6O+ 2 94.0413 0.47
95.0492 C6H7O+ 2 95.0491 0.41
97.0107 C5H5S+ 2 97.0106 0.44
98.0002 H5NO3P+ 2 98.0002 0.45
98.9843 H4O4P+ 1 98.9842 0.99
99.0265 CH10NPS+ 2 99.0266 -0.89
103.0543 C8H7+ 2 103.0542 0.42
105.0336 C7H5O+ 2 105.0335 1.23
105.0448 C6H5N2+ 2 105.0447 0.62
105.0699 C8H9+ 2 105.0699 0.22
106.0415 C3H9NOP+ 2 106.0416 -1.57
106.0652 C7H8N+ 1 106.0651 0.7
107.0492 C7H7O+ 2 107.0491 0.55
107.073 C7H9N+ 1 107.073 0.18
108.057 C7H8O+ 2 108.057 0.03
109.0648 C7H9O+ 2 109.0648 0.26
111.0263 C6H7S+ 2 111.0263 0.02
112.0158 CH7NO3P+ 2 112.0158 -0.14
113.0151 C5H6OP+ 1 113.0151 0.46
115.0543 C9H7+ 2 115.0542 0.64
117.0699 C9H9+ 2 117.0699 -0.23
119.0605 C7H7N2+ 2 119.0604 0.63
120.0571 C8H8O+ 2 120.057 1.11
121.0107 C7H5S+ 2 121.0106 0.6
121.0285 C7H5O2+ 2 121.0284 0.61
121.0396 C6H5N2O+ 2 121.0396 -0.24
121.0648 C8H9O+ 2 121.0648 0.32
122.0363 C7H6O2+ 2 122.0362 0.32
122.06 C7H8NO+ 1 122.06 -0.33
123.0263 C7H7S+ 2 123.0263 -0.06
123.0441 C7H7O2+ 2 123.0441 0.11
124.052 C3H11NO2P+ 2 124.0522 -1.14
125.0057 C6H5OS+ 2 125.0056 0.94
126.0134 C6H6OS+ 2 126.0134 0.34
127.0306 C6H8OP+ 1 127.0307 -0.69
133.0203 C8H6P+ 1 133.0202 0.65
134.0965 C9H12N+ 1 134.0964 0.48
135.0804 C9H11O+ 2 135.0804 -0.45
137.0057 C7H5OS+ 2 137.0056 0.79
139.0213 C7H7OS+ 2 139.0212 0.42
141.0101 C6H6O2P+ 1 141.01 0.98
143.0258 C6H8O2P+ 1 143.0256 1.31
152.0022 C7H5O2P+ 1 152.0022 0.35
152.0261 C7H7NOP+ 2 152.026 0.55
153.01 C7H6O2P+ 1 153.01 0.18
154.0085 C3H9NO2PS+ 2 154.0086 -0.73
159.0205 C6H8O3P+ 1 159.0206 -0.3
170.0128 C7H7O3P+ 1 170.0127 0.4
170.0366 C7H9NO2P+ 2 170.0365 0.52
171.0205 C7H8O3P+ 1 171.0206 -0.28
184.9998 C7H6O4P+ 1 184.9998 -0.33
185.0267 C8H9O3S+ 2 185.0267 0.26
186.0077 C7H7O4P+ 1 186.0076 0.45
187.0158 C7H8O4P+ 1 187.0155 1.7
187.0395 C7H10NO3P+ 2 187.0393 1.33
188.0472 C11H8O3+ 2 188.0468 2.2
188.977 C6H6O3PS+ 2 188.977 0.38
197.0365 C9H10O3P+ 1 197.0362 1.28
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
50.0151 26907.7 2
51.0229 38086 3
53.0022 49566.1 4
53.0386 156705.8 12
55.0178 71544.2 5
58.0652 78254.9 6
63.0229 57152.2 4
65.0386 1949548 158
66.0464 258024.9 21
67.0542 513178.3 41
68.0257 13091.7 1
77.0385 262095.2 21
78.0464 259920.3 21
78.9848 816899.2 66
79.0542 1645182.5 134
80.062 1407868.2 114
81.0336 36624.3 2
81.0699 400318.6 32
85.0106 26402.2 2
89.0386 295025.7 24
90.0465 884566.8 72
91.0543 8209031 668
92.062 27792.7 2
93.0336 124373.1 10
93.0574 79192.6 6
93.07 66494.4 5
94.0414 450120.5 36
95.0492 770887.5 62
97.0107 101204.3 8
98.0002 1226311.5 99
98.9843 12638.6 1
99.0265 21319.6 1
103.0543 90705 7
105.0336 129145.6 10
105.0448 325358.4 26
105.0699 83604.7 6
106.0415 108863.3 8
106.0652 364147.7 29
107.0492 5744528 468
107.073 382399.4 31
108.057 12261684 999
109.0648 4026920 328
111.0263 688231.9 56
112.0158 356185.9 29
113.0151 30419.7 2
115.0543 98255.4 8
117.0699 180011.1 14
119.0605 1065919.6 86
120.0571 14363.1 1
121.0107 51901.3 4
121.0285 108624.8 8
121.0396 15063.3 1
121.0648 245448.5 19
122.0363 41038.3 3
122.06 23508.8 1
123.0263 32807.2 2
123.0441 280537.2 22
124.052 70538.6 5
125.0057 31375.3 2
126.0134 12399.1 1
127.0306 31148.2 2
133.0203 13467 1
134.0965 32110.8 2
135.0804 36276.8 2
137.0057 100864.2 8
139.0213 391658.9 31
141.0101 35891.3 2
143.0258 29767.9 2
152.0022 28488.8 2
152.0261 148068.6 12
153.01 345933.7 28
154.0085 22507.7 1
159.0205 45689.7 3
170.0128 107851.2 8
170.0366 330881.6 26
171.0205 131822.3 10
184.9998 58901.7 4
185.0267 32965.5 2
186.0077 33662.3 2
187.0158 55337.7 4
187.0395 36315.3 2
188.0472 653175.1 53
188.977 29498.1 2
197.0365 98482.1 8
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