ACCESSION: MSBNK-Eawag-EQ370309
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0ar1-9200000000-637e13c3e2a7fdb60ead
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 1.37
51.023 C4H3+ 2 51.0229 1.24
52.0182 C3H2N+ 1 52.0182 1.05
52.0308 C4H4+ 2 52.0308 1.32
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 2 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.55
54.0465 C4H6+ 2 54.0464 1.08
55.0179 C3H3O+ 1 55.0178 0.71
57.9873 C2H2S+ 1 57.9872 1.34
58.0652 C3H8N+ 1 58.0651 0.94
58.9951 C2H3S+ 1 58.995 2.42
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 2 62.0151 0.46
63.023 C5H3+ 2 63.0229 0.69
64.0308 C5H4+ 2 64.0308 0.91
65.0386 C5H5+ 2 65.0386 0.67
66.0464 C5H6+ 2 66.0464 0.43
67.0179 C4H3O+ 2 67.0178 0.28
67.0543 C5H7+ 2 67.0542 0.5
67.9893 C3O2+ 1 67.9893 -0.3
68.0256 C4H4O+ 1 68.0257 -0.97
68.9794 C3HS+ 1 68.9793 0.47
68.9888 C3H2P+ 1 68.9889 -0.19
68.9972 C3HO2+ 1 68.9971 1.66
70.9951 C3H3S+ 1 70.995 0.88
74.0151 C6H2+ 2 74.0151 -0.02
75.0229 C6H3+ 2 75.0229 0.05
76.0307 C6H4+ 2 76.0308 -0.81
77.0386 C6H5+ 2 77.0386 -0.22
78.0464 C6H6+ 2 78.0464 0.62
79.0542 C6H7+ 2 79.0542 0.3
80.0621 C6H8+ 2 80.0621 0.23
81.0335 C5H5O+ 2 81.0335 0.48
82.9948 C4H3S+ 1 82.995 -2.14
84.0029 C4H4S+ 2 84.0028 1.16
89.0386 C7H5+ 2 89.0386 0.49
90.0465 C7H6+ 2 90.0464 0.98
91.0543 C7H7+ 2 91.0542 0.81
93.0336 C6H5O+ 2 93.0335 1.6
93.0574 C6H7N+ 1 93.0573 0.64
93.07 C7H9+ 2 93.0699 1.65
94.0414 C6H6O+ 2 94.0413 0.47
95.0492 C6H7O+ 2 95.0491 0.62
97.0108 C5H5S+ 2 97.0106 1.16
98.0002 H5NO3P+ 2 98.0002 0.86
98.9843 H4O4P+ 1 98.9842 0.79
104.0496 C7H6N+ 1 104.0495 1
105.0448 C6H5N2+ 2 105.0447 0.91
106.0418 C3H9NOP+ 1 106.0416 2.1
106.0651 C7H8N+ 1 106.0651 -0.15
107.0492 C7H7O+ 2 107.0491 0.55
108.057 C7H8O+ 2 108.057 0.31
109.0107 C6H5S+ 2 109.0106 0.48
109.0648 C7H9O+ 2 109.0648 0.08
115.0543 C9H7+ 2 115.0542 0.81
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
50.0152 675465.2 255
51.023 899382.8 340
52.0182 5548.8 2
52.0308 46281.7 17
53.0022 209334.5 79
53.0386 823139 311
53.9975 48073.9 18
54.0465 26490.9 10
55.0179 346195.2 131
57.9873 38681.4 14
58.0652 8456.8 3
58.9951 7567.1 2
61.0073 73987.8 28
62.0151 294943.7 111
63.023 1515518.9 574
64.0308 146234.1 55
65.0386 2358182.5 893
66.0464 235825 89
67.0179 7063.1 2
67.0543 57690.8 21
67.9893 21443.5 8
68.0256 35349.2 13
68.9794 123387.2 46
68.9888 29725.7 11
68.9972 10419.5 3
70.9951 11452 4
74.0151 42524.1 16
75.0229 90859.8 34
76.0307 7070.8 2
77.0386 895989.6 339
78.0464 237097.7 89
79.0542 1845990.9 699
80.0621 38007 14
81.0335 225683.5 85
82.9948 6248.9 2
84.0029 5765 2
89.0386 1767495.9 669
90.0465 149594.6 56
91.0543 461835.1 174
93.0336 9555.2 3
93.0574 19572.8 7
93.07 5886.3 2
94.0414 235866.3 89
95.0492 2636873.8 999
97.0108 80701.7 30
98.0002 432176 163
98.9843 147984.1 56
104.0496 10250.1 3
105.0448 1646500.4 623
106.0418 5538.5 2
106.0651 75326.2 28
107.0492 2293220.2 868
108.057 10049.7 3
109.0107 25004.1 9
109.0648 8333.8 3
115.0543 28500.7 10
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