ACCESSION: MSBNK-Eawag-EQ01126704
RECORD_TITLE: Halosulfuron-Methyl; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11267

CH$NAME: Halosulfuron-Methyl
CH$NAME: methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅ClN₆O₇S
CH$EXACT_MASS: 434.0411
CH$SMILES: CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
CH$LINK: CAS 100784-20-1
CH$LINK: CHEBI 81750
CH$LINK: KEGG C18442
CH$LINK: PUBCHEM CID:91763
CH$LINK: INCHIKEY FMGZEUWROYGLAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82861

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465
AC$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 10.024 min

MS$FOCUSED_ION: BASE_PEAK 435.048
MS$FOCUSED_ION: PRECURSOR_M/Z 435.0484
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 3.11.0.1

PK$SPLASH: splash10-001i-2900000000-421dc3948750b191396c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0603 C3H7N2+ 1 71.0604 -0.78
  82.0287 C4H4NO+ 1 82.0287 -1.08
  83.0239 C3H3N2O+ 1 83.024 -1.09
  100.0392 C4H6NO2+ 1 100.0393 -0.84
  126.0182 C5H4NO3+ 2 126.0186 -3.05
  139.05 C6H7N2O2+ 3 139.0502 -1.34
  156.0765 C6H10N3O2+ 2 156.0768 -1.49
  157.0606 C6H9N2O3+ 3 157.0608 -1.24
  171.0759 C2H12ClN6O+ 3 171.0756 2.08
  182.0558 C7H8N3O3+ 4 182.056 -0.92
  221.9737 C5H5ClN3O3S+ 3 221.9735 0.9
  247.9526 C6H3ClN3O4S+ 3 247.9527 -0.51
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.0603 739416.2 10
  82.0287 663438.7 9
  83.0239 28083624 391
  100.0392 975139.4 13
  126.0182 310326.7 4
  139.05 17903748 249
  156.0765 1704193.4 23
  157.0606 11539284 160
  171.0759 549861.5 7
  182.0558 71610928 999
  221.9737 1524511.1 21
  247.9526 973955.8 13
//