ACCESSION: MSBNK-Eawag-EQ348704
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-9710000000-29f2e8f09d8a9e082826
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
57.0448 C2H5N2+ 1 57.0447 0.62
58.0288 C2H4NO+ 1 58.0287 0.51
67.0291 C3H3N2+ 1 67.0291 0.53
68.0244 C2H2N3+ 1 68.0243 0.83
69.0084 C2HN2O+ 1 69.0083 0.3
73.0761 C3H9N2+ 1 73.076 0.89
76.0307 C6H4+ 1 76.0308 -0.02
78.0464 C6H6+ 1 78.0464 0.36
78.9848 CH3O2S+ 1 78.9848 -0.09
82.04 C3H4N3+ 1 82.04 0.32
83.024 C3H3N2O+ 1 83.024 0.13
84.0557 C3H6N3+ 1 84.0556 0.67
85.0397 C3H5N2O+ 1 85.0396 0.48
91.0179 C6H3O+ 1 91.0178 1.09
91.0417 C6H5N+ 1 91.0417 0.54
94.0414 C6H6O+ 1 94.0413 1.21
100.0506 C3H6N3O+ 1 100.0505 0.52
101.0261 C7H3N+ 1 101.026 1.08
104.0258 C7H4O+ 1 104.0257 0.9
105.0336 C7H5O+ 1 105.0335 0.66
106.0413 C7H6O+ 1 106.0413 0.13
110.0349 C4H4N3O+ 1 110.0349 0.29
117.021 C7H3NO+ 1 117.0209 0.64
119.0128 C7H3O2+ 1 119.0128 0.29
119.0367 C7H5NO+ 1 119.0366 0.88
120.0205 C7H4O2+ 1 120.0206 -0.42
125.0348 C5H5N2O2+ 1 125.0346 1.57
134.0363 C8H6O2+ 1 134.0362 0.67
141.0772 C5H9N4O+ 1 141.0771 0.59
145.016 C8H3NO2+ 2 145.0158 0.83
151.0264 C7H5NO3+ 1 151.0264 0.04
166.0262 C8H6O4+ 1 166.0261 1.08
167.0565 C6H7N4O2+ 2 167.0564 0.71
177.0057 C8H3NO4+ 2 177.0057 0.4
215.9307 C6H3IN+ 1 215.9305 1
217.9226 C6H3IO+ 1 217.9223 1.31
217.9457 C6H5IN+ 1 217.9461 -2.17
220.9459 C6H6IO+ 1 220.9458 0.59
230.9301 C7H4IO+ 1 230.9301 -0.26
230.9415 C6H4IN2+ 1 230.9414 0.64
232.9455 C7H6IO+ 2 232.9458 -1.16
245.9175 C7H3IO2+ 1 245.9172 1.02
245.9412 C7H5INO+ 1 245.941 0.5
246.9254 C7H4IO2+ 1 246.9251 1.52
255.9366 C7H3IN3+ 2 255.9366 0.03
260.9409 C8H6IO2+ 2 260.9407 0.87
263.9278 C7H5IO3+ 1 263.9278 0.1
271.9205 C8H3INO2+ 3 271.9203 0.54
309.9035 C7H5INO3S+ 1 309.9029 1.75
324.9026 C8H6IO4S+ 4 324.9026 -0.04
335.8823 C8H3INO4S+ 2 335.8822 0.35
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
56.0495 41195064 547
57.0448 4526984.5 60
58.0288 25600586 340
67.0291 1815003.6 24
68.0244 319410.8 4
69.0084 19007990 252
73.0761 77052.5 1
76.0307 991577.7 13
78.0464 2186048.8 29
78.9848 916125.1 12
82.04 167696.6 2
83.024 30526686 405
84.0557 247417.7 3
85.0397 1197410.2 15
91.0179 174444.5 2
91.0417 334222.7 4
94.0414 708046.7 9
100.0506 1424779.5 18
101.0261 292779.4 3
104.0258 85429.7 1
105.0336 767124.8 10
106.0413 523687.3 6
110.0349 585649.6 7
117.021 534483.1 7
119.0128 323269.8 4
119.0367 1614026 21
120.0205 80172.5 1
125.0348 231606.9 3
134.0363 10352306 137
141.0772 11707456 155
145.016 2207382 29
151.0264 552656.9 7
166.0262 7094056 94
167.0565 75171608 999
177.0057 1772863.2 23
215.9307 2696666.2 35
217.9226 3061248.5 40
217.9457 284085.8 3
220.9459 587659.7 7
230.9301 362531.5 4
230.9415 1207040.4 16
232.9455 88337 1
245.9175 664735.5 8
245.9412 985559.7 13
246.9254 432795 5
255.9366 387974.2 5
260.9409 7000048.5 93
263.9278 629884.3 8
271.9205 1597927.9 21
309.9035 305140.9 4
324.9026 631679.7 8
335.8823 463940.7 6
//
