ACCESSION: MSBNK-Eawag-EQ370308
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0ar0-9300000000-497bcc4d3d49ea77fcf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 1.11
54.0465 C4H6+ 2 54.0464 1.27
55.0179 C3H3O+ 1 55.0178 0.71
57.9872 C2H2S+ 1 57.9872 0.3
58.0652 C3H8N+ 1 58.0651 0.94
58.995 C2H3S+ 1 58.995 0.21
61.0072 C5H+ 1 61.0073 -0.43
62.0151 C5H2+ 1 62.0151 -0.19
63.023 C5H3+ 2 63.0229 0.53
64.0308 C5H4+ 2 64.0308 0.44
65.0386 C5H5+ 2 65.0386 0.36
66.0464 C5H6+ 2 66.0464 0.28
67.0179 C4H3O+ 2 67.0178 0.58
67.0542 C5H7+ 2 67.0542 0.35
67.9893 C3O2+ 1 67.9893 0.14
68.0257 C4H4O+ 2 68.0257 -0.09
68.9793 C3HS+ 1 68.9793 0.04
68.9971 C3HO2+ 1 68.9971 -0.37
70.995 C3H3S+ 1 70.995 0.03
74.0151 C6H2+ 2 74.0151 -0.56
75.0229 C6H3+ 2 75.0229 -0.75
76.0308 C6H4+ 2 76.0308 0.37
77.0386 C6H5+ 2 77.0386 -0.35
78.0464 C6H6+ 2 78.0464 0.24
79.0542 C6H7+ 2 79.0542 0.04
80.062 C6H8+ 2 80.0621 -0.15
81.0335 C5H5O+ 2 81.0335 0.23
81.0699 C6H9+ 2 81.0699 0.41
81.9871 C4H2S+ 2 81.9872 -1.13
82.995 C4H3S+ 2 82.995 -0.21
89.0386 C7H5+ 2 89.0386 0.26
90.0465 C7H6+ 2 90.0464 0.87
91.0543 C7H7+ 2 91.0542 0.59
93.0336 C6H5O+ 2 93.0335 0.95
93.0573 C6H7N+ 1 93.0573 0.53
94.0414 C6H6O+ 2 94.0413 0.57
95.0492 C6H7O+ 2 95.0491 0.51
97.0107 C5H5S+ 2 97.0106 0.85
98.0002 H5NO3P+ 2 98.0002 0.55
98.9842 H4O4P+ 1 98.9842 0.08
103.0542 C8H7+ 2 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.43
105.0336 C7H5O+ 2 105.0335 1.42
105.0448 C6H5N2+ 2 105.0447 0.81
106.0417 C3H9NOP+ 2 106.0416 0.22
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 2 107.0491 0.27
108.057 C7H8O+ 2 108.057 -0.06
109.0108 C6H5S+ 2 109.0106 1.4
109.0648 C7H9O+ 2 109.0648 0.17
115.0543 C9H7+ 2 115.0542 0.46
121.0396 C6H5N2O+ 2 121.0396 -0.16
123.044 C7H7O2+ 2 123.0441 -0.54
125.0056 C6H5OS+ 2 125.0056 0.22
185.0001 C7H6O4P+ 1 184.9998 1.61
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0152 350566.9 51
51.023 339473.9 49
52.0182 7334.8 1
52.0308 24266.2 3
53.0022 163188.1 23
53.0386 735920.6 108
53.9975 43754.7 6
54.0465 10013.1 1
55.0179 289654.1 42
57.9872 33305.6 4
58.0652 12092.2 1
58.995 27289.3 4
61.0072 21134.4 3
62.0151 123557.5 18
63.023 744466.8 109
64.0308 135012 19
65.0386 4180958.8 614
66.0464 362021.8 53
67.0179 10202.9 1
67.0542 195038 28
67.9893 8834.9 1
68.0257 27400.1 4
68.9793 110403.7 16
68.9971 9711.6 1
70.995 13772.6 2
74.0151 12015 1
75.0229 35841.3 5
76.0308 8110.1 1
77.0386 798126.7 117
78.0464 396320.2 58
79.0542 3484910.8 512
80.062 235244.7 34
81.0335 197466.8 29
81.0699 41857 6
81.9871 20452 3
82.995 9716.1 1
89.0386 2090530.6 307
90.0465 570403.7 83
91.0543 1652750 242
93.0336 29372.2 4
93.0573 74287.9 10
94.0414 537200.9 78
95.0492 2398925 352
97.0107 114851.9 16
98.0002 798297.8 117
98.9842 87174.3 12
103.0542 23682.2 3
104.0495 45294 6
105.0336 74327.5 10
105.0448 1467392.2 215
106.0417 38328.6 5
106.0652 209461.8 30
107.0492 6796533 999
108.057 199067.2 29
109.0108 61072.4 8
109.0648 42473.4 6
115.0543 75389.7 11
121.0396 11733.4 1
123.044 33596.5 4
125.0056 8395.6 1
185.0001 7794.9 1
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