ACCESSION: MSBNK-Eawag-EQ348702
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-2309c8062a49ba375363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0447 C2H5N2+ 1 57.0447 -0.43
  58.0285 C2H4NO+ 1 58.0287 -4.14
  69.008 C2HN2O+ 1 69.0083 -4.48
  83.0239 C3H3N2O+ 1 83.024 -0.71
  141.0771 C5H9N4O+ 1 141.0771 0.37
  167.0564 C6H7N4O2+ 2 167.0564 0.11
  260.9408 C8H6IO2+ 2 260.9407 0.52
  309.9028 C7H5INO3S+ 2 309.9029 -0.32
  324.9028 C8H6IO4S+ 4 324.9026 0.54
  335.8824 C8H3INO4S+ 2 335.8822 0.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0495 3958753 11
  57.0447 350306.3 1
  58.0285 1414600.8 4
  69.008 2253944.8 6
  83.0239 2147985.2 6
  141.0771 30470002 88
  167.0564 342893056 999
  260.9408 4920633.5 14
  309.9028 1779686.5 5
  324.9028 22418828 65
  335.8824 4015184.8 11
//