ACCESSION: MSBNK-Eawag-EQ348703
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-014i-2900000000-7879e4979105f176ff04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
57.0448 C2H5N2+ 1 57.0447 0.62
58.0288 C2H4NO+ 1 58.0287 0.17
67.0291 C3H3N2+ 1 67.0291 -0.07
69.0083 C2HN2O+ 1 69.0083 -0.42
78.0464 C6H6+ 1 78.0464 -0.15
78.9848 CH3O2S+ 1 78.9848 -0.09
83.024 C3H3N2O+ 1 83.024 0.25
85.0397 C3H5N2O+ 1 85.0396 0.36
100.0506 C3H6N3O+ 1 100.0505 0.12
106.0414 C7H6O+ 1 106.0413 1.07
110.035 C4H4N3O+ 1 110.0349 0.83
119.0366 C7H5NO+ 1 119.0366 0.54
125.0346 C5H5N2O2+ 1 125.0346 0.53
134.0363 C8H6O2+ 1 134.0362 0.59
141.0772 C5H9N4O+ 1 141.0771 0.73
145.016 C8H3NO2+ 2 145.0158 1.38
166.0262 C8H6O4+ 1 166.0261 1.08
167.0565 C6H7N4O2+ 2 167.0564 0.65
177.0059 C8H3NO4+ 2 177.0057 1.25
215.9304 C6H3IN+ 1 215.9305 -0.25
217.9223 C6H3IO+ 1 217.9223 0.12
230.9415 C6H4IN2+ 1 230.9414 0.68
245.9177 C7H3IO2+ 1 245.9172 1.71
245.9413 C7H5INO+ 1 245.941 0.94
246.9253 C7H4IO2+ 1 246.9251 1.16
260.941 C8H6IO2+ 2 260.9407 0.98
263.9277 C7H5IO3+ 2 263.9278 -0.51
271.9204 C8H3INO2+ 3 271.9203 0.43
309.9032 C7H5INO3S+ 1 309.9029 0.75
324.9029 C8H6IO4S+ 3 324.9026 0.91
335.8824 C8H3INO4S+ 2 335.8822 0.71
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
56.0495 23789158 114
57.0448 2220994.5 10
58.0288 8547414 40
67.0291 844260.9 4
69.0083 7385836.5 35
78.0464 573125.5 2
78.9848 611802.6 2
83.024 16224630 77
85.0397 672607.6 3
100.0506 1039725.5 4
106.0414 388767.4 1
110.035 718400.5 3
119.0366 297236.2 1
125.0346 230606.1 1
134.0363 4127083.5 19
141.0772 24820834 119
145.016 612086.1 2
166.0262 2503876.8 12
167.0565 208276720 999
177.0059 379262.3 1
215.9304 585047.9 2
217.9223 598816.1 2
230.9415 418445 2
245.9177 519199 2
245.9413 1189624 5
246.9253 328862.8 1
260.941 15780449 75
263.9277 632853.7 3
271.9204 2234311.5 10
309.9032 1581845.4 7
324.9029 6695457.5 32
335.8824 3105199.8 14
//
