ACCESSION: MSBNK-Eawag-EQ348705
RECORD_TITLE: Iodosulfuron-methyl; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$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: splash10-0aor-9200000000-ec5a18fccd62b9ba166a
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 0.85
52.0307 C4H4+ 1 52.0308 -0.22
53.0386 C4H5+ 1 53.0386 0.82
55.0291 C2H3N2+ 1 55.0291 0.46
56.0495 C3H6N+ 1 56.0495 0.61
57.0448 C2H5N2+ 1 57.0447 0.45
58.0288 C2H4NO+ 1 58.0287 0.34
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.37
64.0308 C5H4+ 1 64.0308 0.44
66.0101 C4H2O+ 1 66.01 1.12
67.0291 C3H3N2+ 1 67.0291 0.23
68.0243 C2H2N3+ 1 68.0243 0.1
69.0083 C2HN2O+ 1 69.0083 0.16
75.0102 C5HN+ 1 75.0104 -2.14
76.0307 C6H4+ 1 76.0308 -0.41
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.24
78.9848 CH3O2S+ 1 78.9848 -0.09
79.0178 C5H3O+ 1 79.0178 -0.27
79.0415 C5H5N+ 1 79.0417 -1.53
80.0254 C5H4O+ 1 80.0257 -3.33
81.0335 C5H5O+ 1 81.0335 0.36
82.04 C3H4N3+ 1 82.04 -0.04
83.024 C3H3N2O+ 1 83.024 0.01
84.0557 C3H6N3+ 1 84.0556 0.43
85.0396 C3H5N2O+ 1 85.0396 0.13
89.026 C6H3N+ 1 89.026 0.11
91.0178 C6H3O+ 1 91.0178 0.1
91.0417 C6H5N+ 1 91.0417 0.54
92.0257 C6H4O+ 1 92.0257 0.15
94.0413 C6H6O+ 1 94.0413 0.36
95.0491 C6H7O+ 1 95.0491 -0.54
100.0506 C3H6N3O+ 1 100.0505 0.12
101.0261 C7H3N+ 1 101.026 0.59
104.0257 C7H4O+ 1 104.0257 0.04
105.0336 C7H5O+ 1 105.0335 0.56
105.0449 C6H5N2+ 1 105.0447 1.57
106.0414 C7H6O+ 1 106.0413 0.88
107.0125 C6H3O2+ 1 107.0128 -2.02
110.0348 C4H4N3O+ 1 110.0349 -0.44
117.0209 C7H3NO+ 1 117.0209 0.21
119.0128 C7H3O2+ 1 119.0128 0.62
119.0366 C7H5NO+ 1 119.0366 0.54
120.0207 C7H4O2+ 1 120.0206 0.83
125.0346 C5H5N2O2+ 1 125.0346 0.45
126.0299 C4H4N3O2+ 1 126.0298 0.77
133.0283 C8H5O2+ 2 133.0284 -1.17
134.0363 C8H6O2+ 1 134.0362 0.22
136.0157 C7H4O3+ 1 136.0155 1.72
141.0771 C5H9N4O+ 1 141.0771 0.3
145.016 C8H3NO2+ 2 145.0158 0.9
151.0265 C7H5NO3+ 1 151.0264 0.37
152.0104 C7H4O4+ 1 152.0104 0.26
164.9198 C3H2I+ 1 164.9196 1.25
166.0262 C8H6O4+ 2 166.0261 0.72
167.0565 C6H7N4O2+ 2 167.0564 0.65
177.0057 C8H3NO4+ 2 177.0057 0.29
202.9352 C6H4I+ 1 202.9352 -0.17
215.9307 C6H3IN+ 1 215.9305 0.86
217.9225 C6H3IO+ 1 217.9223 0.81
220.9461 C6H6IO+ 1 220.9458 1.32
230.9302 C7H4IO+ 1 230.9301 0.39
230.9416 C6H4IN2+ 1 230.9414 0.85
245.9176 C7H3IO2+ 1 245.9172 1.63
245.9412 C7H5INO+ 1 245.941 0.74
246.9247 C7H4IO2+ 2 246.9251 -1.43
255.9365 C7H3IN3+ 2 255.9366 -0.44
260.941 C8H6IO2+ 2 260.9407 1.1
263.9286 C7H5IO3+ 2 263.9278 3.09
271.9203 C8H3INO2+ 4 271.9203 -0.01
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
50.0152 274649 7
51.023 46726.5 1
52.0307 52771.8 1
53.0386 62995.5 1
55.0291 184966.6 5
56.0495 33794120 973
57.0448 5401878 155
58.0288 34663112 999
62.0151 244337.4 7
63.023 768052.8 22
64.0308 156989.9 4
66.0101 89873 2
67.0291 2023727.1 58
68.0243 547588.8 15
69.0083 30038984 865
75.0102 36059.9 1
76.0307 4122318.2 118
77.0386 155578.2 4
78.0464 3524179 101
78.9848 705848.6 20
79.0178 79031.3 2
79.0415 42454.2 1
80.0254 41183.7 1
81.0335 453176.4 13
82.04 190475.9 5
83.024 26163846 754
84.0557 228999.6 6
85.0396 974788.4 28
89.026 449265 12
91.0178 465866.8 13
91.0417 1199857.2 34
92.0257 74022.9 2
94.0413 1038996.4 29
95.0491 259564.3 7
100.0506 1180051.5 34
101.0261 1042611.1 30
104.0257 341062.4 9
105.0336 1834963.8 52
105.0449 200761 5
106.0414 213082.5 6
107.0125 40210.5 1
110.0348 291726.1 8
117.0209 1806899.6 52
119.0128 988559.7 28
119.0366 1611408.2 46
120.0207 187583.3 5
125.0346 160987 4
126.0299 47330.1 1
133.0283 71687.8 2
134.0363 8358087 240
136.0157 150312.5 4
141.0771 3595348.2 103
145.016 1915122 55
151.0265 874083.6 25
152.0104 66283 1
164.9198 52763.5 1
166.0262 5940807 171
167.0565 15250486 439
177.0057 1661906.9 47
202.9352 229323.5 6
215.9307 3793043.2 109
217.9225 4188807 120
220.9461 435031.9 12
230.9302 261796.7 7
230.9416 999852.7 28
245.9176 185658.4 5
245.9412 294245.1 8
246.9247 159802.1 4
255.9365 211427 6
260.941 1260239.9 36
263.9286 327055.5 9
271.9203 322226.6 9
//
