ACCESSION: MSBNK-Eawag-EQ370305
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-2900000000-bfdceb1d31c49ecb8dc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.57
58.0651 C3H8N+ 1 58.0651 0.25
63.0228 C5H3+ 1 63.0229 -1.37
65.0386 C5H5+ 2 65.0386 0.21
66.0464 C5H6+ 2 66.0464 -0.02
67.0542 C5H7+ 2 67.0542 0.35
77.0384 C6H5+ 1 77.0386 -1.9
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 -0.27
81.0699 C6H9+ 2 81.0699 0.04
85.0108 C4H5S+ 2 85.0106 1.2
89.0386 C7H5+ 2 89.0386 -0.07
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 1.17
93.0573 C6H7N+ 1 93.0573 0.32
93.0699 C7H9+ 2 93.0699 0.57
94.0414 C6H6O+ 2 94.0413 0.78
95.0492 C6H7O+ 2 95.0491 0.51
97.0108 C5H5S+ 2 97.0106 1.06
98.0002 H5NO3P+ 2 98.0002 0.45
103.0542 C8H7+ 2 103.0542 0.13
105.0336 C7H5O+ 2 105.0335 1.04
105.0448 C6H5N2+ 2 105.0447 0.62
105.07 C8H9+ 2 105.0699 0.79
106.0416 C3H9NOP+ 2 106.0416 -0.73
106.0652 C7H8N+ 1 106.0651 0.61
107.0492 C7H7O+ 2 107.0491 0.74
107.073 C7H9N+ 1 107.073 0.55
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 -0.23
115.0543 C9H7+ 2 115.0542 0.29
117.0699 C9H9+ 2 117.0699 0.03
118.0778 C9H10+ 2 118.0777 0.58
119.0605 C7H7N2+ 2 119.0604 0.63
121.0108 C7H5S+ 2 121.0106 0.93
121.0284 C7H5O2+ 2 121.0284 0.2
121.0648 C8H9O+ 2 121.0648 0.15
122.0362 C7H6O2+ 2 122.0362 -0.09
123.0262 C7H7S+ 2 123.0263 -0.87
123.044 C7H7O2+ 2 123.0441 -0.05
123.0803 C8H11O+ 2 123.0804 -1.23
124.0521 C3H11NO2P+ 2 124.0522 -0.66
126.0468 C6H9NP+ 2 126.0467 0.93
127.0214 C2H10NOPS+ 2 127.0215 -1.13
127.0308 C6H8OP+ 1 127.0307 0.25
134.0964 C9H12N+ 1 134.0964 0.11
135.0804 C9H11O+ 2 135.0804 -0.16
137.0057 C7H5OS+ 2 137.0056 0.79
139.0213 C7H7OS+ 2 139.0212 0.42
141.0102 C6H6O2P+ 1 141.01 1.19
151.0219 C4H10NOPS+ 2 151.0215 2.63
152.002 C7H5O2P+ 1 152.0022 -0.97
153.01 C7H6O2P+ 1 153.01 0.31
154.0085 C3H9NO2PS+ 2 154.0086 -0.93
155.0162 C7H7O2S+ 2 155.0161 0.41
159.0206 C6H8O3P+ 1 159.0206 0.4
169.0284 C11H5O2+ 2 169.0284 0.2
170.0129 C7H7O3P+ 1 170.0127 0.93
170.0366 C7H9NO2P+ 2 170.0365 0.34
171.0206 C7H8O3P+ 1 171.0206 0.43
173.0364 C7H10O3P+ 1 173.0362 1.29
175.0155 C6H8O4P+ 1 175.0155 0.33
185.0001 C7H6O4P+ 1 184.9998 1.72
185.0267 C8H9O3S+ 2 185.0267 0.1
185.0361 C8H10O3P+ 2 185.0362 -0.58
186.0077 C7H7O4P+ 1 186.0076 0.5
187.0157 C7H8O4P+ 1 187.0155 1.11
187.0394 C7H10NO3P+ 2 187.0393 0.37
188.0472 C11H8O3+ 2 188.0468 2.1
188.977 C6H6O3PS+ 2 188.977 0.06
189.031 C7H10O4P+ 1 189.0311 -0.54
190.9928 C6H8O3PS+ 2 190.9926 1
196.0522 C9H11NO2P+ 2 196.0522 -0.06
197.0365 C9H10O3P+ 1 197.0362 1.69
200.9769 C7H6O3PS+ 2 200.977 -0.44
214.0629 C9H13NO3P+ 2 214.0628 0.81
218.9877 C7H8O4PS+ 2 218.9875 0.76
248.9981 C8H10O5PS+ 1 248.9981 0.09
267.0086 C8H12O6PS+ 3 267.0087 -0.16
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
51.0228 24894.5 1
53.0022 27438.8 1
53.0386 64806.6 3
55.0178 58212.9 3
58.0651 99855.5 5
63.0228 28668.1 1
65.0386 922805.4 52
66.0464 111135.7 6
67.0542 336784 19
77.0384 129541.8 7
78.0464 108400.8 6
78.9848 1330958.5 75
79.0542 763654.9 43
80.062 654639.9 37
81.0699 212535.2 12
85.0108 24487.9 1
89.0386 74913.9 4
90.0465 303589.8 17
91.0543 5955546 336
92.062 38275.8 2
93.0336 141811.9 8
93.0573 27646.9 1
93.0699 63318.8 3
94.0414 239145.5 13
95.0492 401727.2 22
97.0108 53380.1 3
98.0002 1076037.4 60
103.0542 77014.4 4
105.0336 88899.1 5
105.0448 126338.2 7
105.07 148175.4 8
106.0416 63414 3
106.0652 279839.1 15
107.0492 2451063.8 138
107.073 484414.2 27
108.057 17673422 999
109.0648 7073440 399
111.0263 838623.7 47
112.0158 490413.5 27
115.0543 53819 3
117.0699 205464.1 11
118.0778 23666.6 1
119.0605 1613051.6 91
121.0108 105914.8 5
121.0284 89617.1 5
121.0648 365434.8 20
122.0362 113123.4 6
123.0262 47948.9 2
123.044 386247.4 21
123.0803 60817.4 3
124.0521 88640.4 5
126.0468 35935.7 2
127.0214 36260.4 2
127.0308 74874.1 4
134.0964 55323.9 3
135.0804 107264.8 6
137.0057 75038.7 4
139.0213 1522040.8 86
141.0102 24222.2 1
151.0219 44925.1 2
152.002 34224.1 1
153.01 398894.8 22
154.0085 48135 2
155.0162 40956.7 2
159.0206 51246.3 2
169.0284 48603.3 2
170.0129 205565.5 11
170.0366 1227268.9 69
171.0206 355931.2 20
173.0364 43700.7 2
175.0155 60329.5 3
185.0001 49059 2
185.0267 62282 3
185.0361 30119.1 1
186.0077 142841 8
187.0157 90440.2 5
187.0394 204010.3 11
188.0472 4992882.5 282
188.977 102555.4 5
189.031 23559.2 1
190.9928 31875.9 1
196.0522 31723 1
197.0365 292017.1 16
200.9769 30642.6 1
214.0629 128180.9 7
218.9877 130442.3 7
248.9981 25278 1
267.0086 146063.9 8
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