ACCESSION: MSBNK-Eawag-EQ370307
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0a4l-9500000000-4169aa4323309ac9b17a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.18
55.0179 C3H3O+ 1 55.0178 0.34
55.0543 C4H7+ 1 55.0542 0.61
57.9872 C2H2S+ 1 57.9872 -0.04
58.0652 C3H8N+ 1 58.0651 0.42
58.995 C2H3S+ 1 58.995 0.38
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 2 63.0229 0.21
63.9947 H3NOP+ 1 63.9947 0.52
64.0307 C5H4+ 1 64.0308 -0.65
65.0386 C5H5+ 2 65.0386 0.36
66.0464 C5H6+ 2 66.0464 0.28
67.0542 C5H7+ 2 67.0542 0.2
68.0257 C4H4O+ 2 68.0257 -0.09
68.9794 C3HS+ 1 68.9793 0.62
70.9951 C3H3S+ 1 70.995 0.88
77.0386 C6H5+ 2 77.0386 -0.35
78.0464 C6H6+ 2 78.0464 0.24
79.0542 C6H7+ 2 79.0542 0.04
80.062 C6H8+ 2 80.0621 -0.15
81.0335 C5H5O+ 2 81.0335 0.48
81.0699 C6H9+ 2 81.0699 0.04
84.0029 C4H4S+ 2 84.0028 0.45
85.0107 C4H5S+ 2 85.0106 0.5
89.0386 C7H5+ 2 89.0386 0.26
90.0465 C7H6+ 2 90.0464 0.76
91.0543 C7H7+ 2 91.0542 0.48
93.0335 C6H5O+ 2 93.0335 0.42
93.0574 C6H7N+ 1 93.0573 0.96
93.07 C7H9+ 2 93.0699 1.54
94.0414 C6H6O+ 2 94.0413 0.47
95.0492 C6H7O+ 2 95.0491 0.41
97.0107 C5H5S+ 2 97.0106 0.75
98.0002 H5NO3P+ 2 98.0002 0.55
98.9842 H4O4P+ 1 98.9842 0.69
103.0543 C8H7+ 2 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.14
105.0336 C7H5O+ 2 105.0335 0.75
105.0448 C6H5N2+ 2 105.0447 0.62
106.0415 C3H9NOP+ 2 106.0416 -1.57
106.0652 C7H8N+ 1 106.0651 0.61
107.0492 C7H7O+ 2 107.0491 0.18
108.057 C7H8O+ 2 108.057 -0.06
109.0107 C6H5S+ 2 109.0106 0.48
109.0648 C7H9O+ 2 109.0648 0.45
110.9898 C5H3OS+ 2 110.9899 -0.65
111.0264 C6H7S+ 2 111.0263 0.65
112.0158 CH7NO3P+ 2 112.0158 0.12
115.0543 C9H7+ 2 115.0542 0.72
117.0698 C9H9+ 2 117.0699 -0.74
119.0605 C7H7N2+ 2 119.0604 0.63
121.0108 C3H8NPS+ 2 121.011 -1.06
121.0283 C7H5O2+ 2 121.0284 -0.87
121.0397 C6H5N2O+ 2 121.0396 0.67
123.044 C7H7O2+ 2 123.0441 -0.29
125.0057 C6H5OS+ 2 125.0056 0.94
133.0203 C8H6P+ 1 133.0202 0.88
137.0057 C7H5OS+ 2 137.0056 0.79
150.0103 C7H5NOP+ 3 150.0103 0.15
152.0261 C7H7NOP+ 2 152.026 0.74
153.01 C7H6O2P+ 1 153.01 0.31
184.9997 C7H6O4P+ 1 184.9998 -0.93
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
50.0151 149824.6 13
51.0229 96848.9 8
53.0022 99158.1 9
53.0386 406402.3 37
53.9975 12879.4 1
55.0179 183746.8 16
55.0543 11003.5 1
57.9872 13584.5 1
58.0652 44154.6 4
58.995 25669 2
62.0151 32218.7 2
63.0229 287896.6 26
63.9947 11959.4 1
64.0307 51621.5 4
65.0386 4897466 451
66.0464 420969.1 38
67.0542 501510.2 46
68.0257 27007.8 2
68.9794 43833.5 4
70.9951 31139 2
77.0386 580811.2 53
78.0464 563993.4 51
79.0542 3947648.5 363
80.062 1131456.2 104
81.0335 85474.9 7
81.0699 281025.3 25
84.0029 24833.3 2
85.0107 26972.6 2
89.0386 1317630.9 121
90.0465 1479199.8 136
91.0543 5457074 502
93.0335 67509 6
93.0574 108578.9 9
93.07 25996.2 2
94.0414 775847.2 71
95.0492 1526459.1 140
97.0107 162955.7 15
98.0002 1239719.2 114
98.9842 31315.8 2
103.0543 52681.9 4
104.0495 39102.1 3
105.0336 157319.1 14
105.0448 842031.5 77
106.0415 97405 8
106.0652 363296.5 33
107.0492 10848201 999
108.057 2566675 236
109.0107 147976.8 13
109.0648 526344.5 48
110.9898 12676.2 1
111.0264 113873 10
112.0158 110442.9 10
115.0543 143456.5 13
117.0698 49520 4
119.0605 122627.9 11
121.0108 25451.4 2
121.0283 59838.8 5
121.0397 48723.9 4
123.044 85313 7
125.0057 11148.9 1
133.0203 28514.2 2
137.0057 72061.6 6
150.0103 32437.3 2
152.0261 29341.5 2
153.01 87331.1 8
184.9997 31399.4 2
//
