ACCESSION: MSBNK-Eawag-EQ348752
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 505.9636
MS$FOCUSED_ION: PRECURSOR_M/Z 505.9637
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$SPLASH: splash10-000i-0901000000-3e8d10d28e893f96393c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0302 C2H3N2- 1 55.0302 0.88
  66.0097 C2N3- 1 66.0098 -1.22
  82.0411 C3H4N3- 1 82.0411 0.48
  107.0364 C4H3N4- 1 107.0363 0.84
  109.0521 C4H5N4- 1 109.052 1.47
  124.0392 C4H4N4O- 1 124.0391 1.54
  126.9052 I- 1 126.905 1.56
  139.0627 C5H7N4O- 1 139.0625 0.9
  307.8889 C7H3INO3S- 1 307.8884 1.57
  339.9148 C8H7INO4S- 4 339.9146 0.53
  365.8943 C9H5INO5S- 3 365.8939 1.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0302 328101.6 1
  66.0097 313086.5 1
  82.0411 855172.6 4
  107.0364 1086507.5 5
  109.0521 377960.6 2
  124.0392 203450.2 1
  126.9052 321436.2 1
  139.0627 187053232 999
  307.8889 26802122 143
  339.9148 224921 1
  365.8943 1860415.6 9
//