ACCESSION: MSBNK-Eawag-EQ348706
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-9100000000-493b5a30050c37e8e3ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
52.0309 C4H4+ 1 52.0308 2.28
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.63
55.0291 C2H3N2+ 1 55.0291 1.19
56.0131 C2H2NO+ 1 56.0131 0.89
56.0495 C3H6N+ 1 56.0495 0.79
57.0448 C2H5N2+ 1 57.0447 0.62
58.0288 C2H4NO+ 1 58.0287 0.69
61.0073 C5H+ 1 61.0073 0.71
62.0151 C5H2+ 1 62.0151 0.78
63.023 C5H3+ 1 63.0229 0.53
64.0308 C5H4+ 1 64.0308 0.13
65.026 C4H3N+ 1 65.026 0.45
66.0101 C4H2O+ 1 66.01 1.12
66.0465 C5H6+ 1 66.0464 0.88
67.0291 C3H3N2+ 1 67.0291 0.53
68.0243 C2H2N3+ 1 68.0243 0.24
69.0084 C2HN2O+ 1 69.0083 0.3
69.9924 C2NO2+ 1 69.9924 0.93
74.0152 C6H2+ 1 74.0151 2.01
75.0103 C5HN+ 1 75.0104 -1.21
76.0307 C6H4+ 1 76.0308 -0.02
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 0.36
78.9849 CH3O2S+ 1 78.9848 0.42
79.0179 C5H3O+ 1 79.0178 0.49
79.0417 C5H5N+ 1 79.0417 -0.01
80.0256 C5H4O+ 1 80.0257 -0.45
81.0336 C5H5O+ 1 81.0335 0.73
82.04 C3H4N3+ 1 82.04 -0.04
83.024 C3H3N2O+ 1 83.024 0.25
84.0558 C3H6N3+ 1 84.0556 1.98
85.0397 C3H5N2O+ 1 85.0396 0.48
88.0182 C6H2N+ 1 88.0182 -0.18
89.026 C6H3N+ 1 89.026 0.44
91.0179 C6H3O+ 1 91.0178 0.76
91.0417 C6H5N+ 1 91.0417 0.76
92.0257 C6H4O+ 1 92.0257 0.26
94.0036 C3N3O+ 1 94.0036 0.55
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.41
100.0506 C3H6N3O+ 1 100.0505 0.12
101.0261 C7H3N+ 1 101.026 0.79
104.0257 C7H4O+ 1 104.0257 0.61
105.0336 C7H5O+ 1 105.0335 0.66
105.0449 C6H5N2+ 1 105.0447 1.29
106.0414 C7H6O+ 1 106.0413 1.26
107.0127 C6H3O2+ 1 107.0128 -0.24
107.0364 C6H5NO+ 1 107.0366 -1.45
110.0349 C4H4N3O+ 1 110.0349 -0.07
117.021 C7H3NO+ 1 117.0209 0.55
119.0129 C7H3O2+ 1 119.0128 0.88
119.0239 C6H3N2O+ 1 119.024 -0.33
119.0367 C7H5NO+ 1 119.0366 1.3
120.0209 C7H4O2+ 1 120.0206 2.58
133.0285 C8H5O2+ 1 133.0284 0.63
134.0363 C8H6O2+ 1 134.0362 0.59
136.0156 C7H4O3+ 1 136.0155 0.7
140.9196 CH2I+ 1 140.9196 0.39
141.0772 C5H9N4O+ 1 141.0771 0.73
145.016 C8H3NO2+ 2 145.0158 0.9
151.0264 C7H5NO3+ 1 151.0264 0.17
152.0105 C7H4O4+ 1 152.0104 0.33
154.8988 CIO+ 1 154.8988 0.01
164.9196 C3H2I+ 1 164.9196 -0.09
166.0262 C8H6O4+ 2 166.0261 0.9
167.0565 C6H7N4O2+ 2 167.0564 0.89
177.0057 C8H3NO4+ 2 177.0057 0.29
188.9195 C5H2I+ 1 188.9196 -0.66
215.9307 C6H3IN+ 1 215.9305 1.1
217.9226 C6H3IO+ 1 217.9223 1.17
220.9458 C6H6IO+ 1 220.9458 0.05
230.9308 C7H4IO+ 1 230.9301 2.69
230.9415 C6H4IN2+ 1 230.9414 0.55
245.9408 C7H5INO+ 2 245.941 -1.17
255.9361 C7H3IN3+ 2 255.9366 -1.88
263.9275 C7H5IO3+ 2 263.9278 -1.07
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0151 659233.6 18
51.023 244202.2 6
52.0309 138514.8 3
53.0022 162071.5 4
53.0386 272760.2 7
55.0291 383219.4 10
56.0131 1466234.1 40
56.0495 27130638 756
57.0448 4654023 129
58.0288 32940154 918
61.0073 66802.6 1
62.0151 1194115 33
63.023 2524870 70
64.0308 254487.6 7
65.026 137932 3
66.0101 313709.9 8
66.0465 139230.9 3
67.0291 1566559.1 43
68.0243 842630.6 23
69.0084 35811444 999
69.9924 71348.3 1
74.0152 40420.8 1
75.0103 160504.2 4
76.0307 8101048 225
77.0385 333807.4 9
78.0464 4169856.5 116
78.9849 303842.1 8
79.0179 238270.5 6
79.0417 130331.2 3
80.0256 45939.7 1
81.0336 878136.2 24
82.04 200135.1 5
83.024 17681530 493
84.0558 138940.1 3
85.0397 723991.6 20
88.0182 286489.4 7
89.026 1623779.1 45
91.0179 1438762.6 40
91.0417 1444160.2 40
92.0257 193317.2 5
94.0036 84601 2
94.0414 929280.6 25
95.0492 539825.6 15
100.0506 541273.7 15
101.0261 1692452 47
104.0257 561566.2 15
105.0336 2296596.2 64
105.0449 324712.4 9
106.0414 61803.5 1
107.0127 68949.2 1
107.0364 37419.9 1
110.0349 85850.3 2
117.021 2717901.8 75
119.0129 1062355.5 29
119.0239 259080.4 7
119.0367 1196724.5 33
120.0209 64229.8 1
133.0285 75193.4 2
134.0363 3813521.8 106
136.0156 207117 5
140.9196 46941.8 1
141.0772 750833.8 20
145.016 1080481.1 30
151.0264 474531.2 13
152.0105 145265.7 4
154.8988 86686.4 2
164.9196 227160.3 6
166.0262 3294592 91
167.0565 2696399 75
177.0057 959964 26
188.9195 76072.2 2
215.9307 3404822.5 94
217.9226 3696370.2 103
220.9458 242509.3 6
230.9308 72564.2 2
230.9415 485130 13
245.9408 56301.3 1
255.9361 67842.4 1
263.9275 41073.2 1
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