ACCESSION: MSBNK-Eawag-EQ348707
RECORD_TITLE: Iodosulfuron-methyl; 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 3487
CH$NAME: Iodosulfuron-methyl
CH$NAME: Methyl 4-iodo-2-(N-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoyl)sulfamoyl)benzoate
CH$NAME: Methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14IN5O6S
CH$EXACT_MASS: 506.97095
CH$SMILES: Cc2nc(NC(=O)NS(=O)(=O)c1cc(I)ccc1C(=O)OC)nc(OC)n2
CH$IUPAC: InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22)
CH$LINK: CAS
144550-36-7
CH$LINK: PUBCHEM
CID:11027582
CH$LINK: INCHIKEY
VWGAYSCWLXQJBQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9202762
CH$LINK: COMPTOX
DTXSID1043968
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 507.9772
MS$FOCUSED_ION: PRECURSOR_M/Z 507.9782
MS$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: splash10-066r-9000000000-dc11c97831579f141269
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.66
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 1.38
54.0464 C4H6+ 1 54.0464 0.34
55.0291 C2H3N2+ 1 55.0291 1.19
56.0131 C2H2NO+ 1 56.0131 0.53
56.0495 C3H6N+ 1 56.0495 0.61
57.0447 C2H5N2+ 1 57.0447 0.27
58.0288 C2H4NO+ 1 58.0287 0.51
61.0072 C5H+ 1 61.0073 -0.6
62.0151 C5H2+ 1 62.0151 0.46
63.023 C5H3+ 1 63.0229 0.37
64.0308 C5H4+ 1 64.0308 0.6
65.0022 C4HO+ 1 65.0022 0.29
65.026 C4H3N+ 1 65.026 0.15
66.0101 C4H2O+ 1 66.01 0.97
66.0464 C5H6+ 1 66.0464 0.58
67.0291 C3H3N2+ 1 67.0291 0.23
68.0243 C2H2N3+ 1 68.0243 0.1
69.0083 C2HN2O+ 1 69.0083 0.01
69.9923 C2NO2+ 1 69.9924 -0.5
74.0151 C6H2+ 1 74.0151 0.25
75.0103 C5HN+ 1 75.0104 -0.41
75.0229 C6H3+ 1 75.0229 -0.35
76.0307 C6H4+ 1 76.0308 -0.28
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.02
78.9848 CH3O2S+ 1 78.9848 -0.47
79.0178 C5H3O+ 1 79.0178 -0.27
79.0417 C5H5N+ 1 79.0417 0.88
81.0335 C5H5O+ 1 81.0335 0.23
83.024 C3H3N2O+ 1 83.024 0.01
85.0397 C3H5N2O+ 1 85.0396 0.71
88.0182 C6H2N+ 1 88.0182 0.16
89.026 C6H3N+ 1 89.026 0.11
90.0339 C6H4N+ 1 90.0338 0.49
91.0179 C6H3O+ 1 91.0178 0.54
91.0417 C6H5N+ 1 91.0417 0.65
92.0256 C6H4O+ 1 92.0257 -0.39
94.0036 C3N3O+ 1 94.0036 0.13
94.0414 C6H6O+ 1 94.0413 0.78
95.0493 C6H7O+ 1 95.0491 1.14
100.018 C7H2N+ 1 100.0182 -1.95
100.0506 C3H6N3O+ 1 100.0505 0.72
101.026 C7H3N+ 1 101.026 0.49
104.0256 C7H4O+ 1 104.0257 -1.02
105.0335 C7H5O+ 1 105.0335 0.46
105.0448 C6H5N2+ 1 105.0447 0.81
107.0366 C6H5NO+ 1 107.0366 0.04
117.021 C7H3NO+ 1 117.0209 0.38
119.0128 C7H3O2+ 1 119.0128 0.71
119.024 C6H3N2O+ 1 119.024 -0.24
119.0365 C7H5NO+ 1 119.0366 -0.46
126.9038 I+ 1 126.9039 -0.82
134.0363 C8H6O2+ 1 134.0362 0.44
136.0153 C7H4O3+ 1 136.0155 -1.29
140.9196 CH2I+ 1 140.9196 0.04
145.016 C8H3NO2+ 2 145.0158 1.38
151.0266 C7H5NO3+ 1 151.0264 1.1
152.0106 C7H4O4+ 1 152.0104 1.12
154.8989 CIO+ 1 154.8988 0.59
164.9197 C3H2I+ 1 164.9196 0.88
166.0262 C8H6O4+ 2 166.0261 0.9
177.0059 C8H3NO4+ 1 177.0057 1.53
188.9193 C5H2I+ 1 188.9196 -1.24
215.9307 C6H3IN+ 1 215.9305 0.96
217.9225 C6H3IO+ 1 217.9223 0.67
220.946 C6H6IO+ 1 220.9458 1.09
230.941 C6H4IN2+ 1 230.9414 -1.74
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
50.0151 2962018 68
51.023 449691.8 10
52.0182 152908.7 3
52.0308 352811.1 8
53.0022 673142.4 15
53.0386 379526.6 8
54.0464 80078.9 1
55.0291 360451.2 8
56.0131 1469780.6 33
56.0495 14389097 330
57.0447 2623226.8 60
58.0288 18718732 429
61.0072 550708.9 12
62.0151 5265894 120
63.023 7426456.5 170
64.0308 547585.2 12
65.0022 211206.4 4
65.026 167665.6 3
66.0101 441119.5 10
66.0464 198899.6 4
67.0291 1069073 24
68.0243 1134810.8 26
69.0083 43506024 999
69.9923 71752.4 1
74.0151 387722.3 8
75.0103 991226 22
75.0229 204899.8 4
76.0307 9738531 223
77.0385 659839.4 15
78.0464 2239742.2 51
78.9848 56490.5 1
79.0178 330060.1 7
79.0417 252878 5
81.0335 784318.1 18
83.024 7154936 164
85.0397 200834.5 4
88.0182 939950.9 21
89.026 2734980 62
90.0339 54395.6 1
91.0179 1910150.9 43
91.0417 864130.9 19
92.0256 79771.8 1
94.0036 281624.1 6
94.0414 309423.1 7
95.0493 550652.3 12
100.018 46563.9 1
100.0506 72304.4 1
101.026 1583689.4 36
104.0256 242622.4 5
105.0335 894969.7 20
105.0448 372081.1 8
107.0366 63195.3 1
117.021 946969.2 21
119.0128 466539.6 10
119.024 278026.3 6
119.0365 312585.1 7
126.9038 48575.9 1
134.0363 489750.4 11
136.0153 60024.1 1
140.9196 214531.8 4
145.016 77877.1 1
151.0266 127642.6 2
152.0106 43938.4 1
154.8989 73539.7 1
164.9197 429571.4 9
166.0262 555989.3 12
177.0059 119544.4 2
188.9193 79473.4 1
215.9307 871296.2 20
217.9225 891931 20
220.946 48687.7 1
230.941 133376.5 3
//
