ACCESSION: MSBNK-Eawag-EQ01126705
RECORD_TITLE: Halosulfuron-Methyl; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-001i-7900000000-73c3fe0617adfadc62ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0132 C2H2NO+ 1 56.0131 1.65
  57.0447 C2H5N2+ 1 57.0447 0.06
  58.0288 C2H4NO+ 1 58.0287 0.9
  68.9971 C3HO2+ 1 68.9971 0.02
  71.0603 C3H7N2+ 1 71.0604 -1.64
  72.0443 C3H6NO+ 1 72.0444 -1.91
  81.0449 C4H5N2+ 1 81.0447 2
  82.0286 C4H4NO+ 1 82.0287 -2.29
  83.0239 C3H3N2O+ 1 83.024 -1.09
  93.0084 C4HN2O+ 2 93.0083 0.48
  100.0392 C4H6NO2+ 1 100.0393 -1.45
  107.0239 C5H3N2O+ 1 107.024 -0.73
  109.0396 C5H5N2O+ 2 109.0396 -0.15
  139.0501 C6H7N2O2+ 2 139.0502 -1.02
  156.0768 C6H10N3O2+ 3 156.0768 0.07
  157.0606 C6H9N2O3+ 3 157.0608 -1.34
  167.0324 C6H5N3O3+ 4 167.0325 -0.79
  171.0759 C2H12ClN6O+ 3 171.0756 1.99
  182.0559 C7H8N3O3+ 4 182.056 -0.75
  221.9735 C5H5ClN3O3S+ 3 221.9735 0.01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.0132 425267.9 9
  57.0447 497216 10
  58.0288 284083 6
  68.9971 1275308.6 27
  71.0603 2850623.5 61
  72.0443 242610.2 5
  81.0449 531711.4 11
  82.0286 1493293.1 32
  83.0239 46410232 999
  93.0084 1340341.2 28
  100.0392 1007259.3 21
  107.0239 563356.2 12
  109.0396 716861.9 15
  139.0501 27214058 585
  156.0768 713580.9 15
  157.0606 12732043 274
  167.0324 451161.2 9
  171.0759 405729.3 8
  182.0559 22186828 477
  221.9735 836826.5 18
//