ACCESSION: MSBNK-Eawag-EQ01126755
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463
AC$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 10.035 min

MS$FOCUSED_ION: BASE_PEAK 433.0339
MS$FOCUSED_ION: PRECURSOR_M/Z 433.0339
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$SPLASH: splash10-004i-9300000000-de216bfac2aedf576657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.94
  64.0066 C3N2- 1 64.0067 -1.82
  65.0145 C3HN2- 1 65.0145 0.25
  65.9985 C3NO- 1 65.9985 -0.08
  77.9655 NO2S- 1 77.9655 0.19
  82.0173 C3H2N2O- 1 82.0173 0.54
  90.0097 C4N3- 1 90.0098 -0.33
  97.0406 C4H5N2O- 1 97.0407 -1.37
  107.0125 C4HN3O- 2 107.0125 0.2
  109.0281 CH6ClN4- 2 109.0286 -4.85
  122.036 C5H4N3O- 2 122.036 0.2
  124.0513 C5H6N3O- 2 124.0516 -2.81
  139.0387 C5H5N3O2- 2 139.0387 -0.04
  154.0621 C6H8N3O2- 2 154.0622 -0.7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.9625 227357.6 5
  64.0066 414896.6 10
  65.0145 5406232.5 141
  65.9985 7164362.5 187
  77.9655 38223820 999
  82.0173 674939.6 17
  90.0097 802308.8 20
  97.0406 497665.8 13
  107.0125 4336143.5 113
  109.0281 286595.2 7
  122.036 7315478.5 191
  124.0513 762641.3 19
  139.0387 3971817.8 103
  154.0621 6138759.5 160
//