ACCESSION: MSBNK-Eawag-EQ01126706
RECORD_TITLE: Halosulfuron-Methyl; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001i-9400000000-6071afa817c72b271e65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.32
  55.0291 C2H3N2+ 1 55.0291 0.66
  56.013 C2H2NO+ 1 56.0131 -2.03
  57.0446 C2H5N2+ 1 57.0447 -1.47
  58.0287 C2H4NO+ 1 58.0287 -0.48
  68.013 C3H2NO+ 1 68.0131 -1.58
  68.9971 C3HO2+ 1 68.9971 0.02
  71.0603 C3H7N2+ 1 71.0604 -0.89
  72.0445 C3H6NO+ 2 72.0444 1.9
  81.0447 C4H5N2+ 1 81.0447 -0.17
  82.0286 C4H4NO+ 1 82.0287 -1.82
  83.0239 C3H3N2O+ 1 83.024 -0.9
  93.0082 C4HN2O+ 1 93.0083 -1.24
  100.0394 C4H6NO2+ 2 100.0393 0.46
  107.0237 C5H3N2O+ 1 107.024 -2.37
  109.0396 C5H5N2O+ 2 109.0396 0.06
  138.0296 C5H4N3O2+ 3 138.0298 -1.33
  139.0501 C6H7N2O2+ 2 139.0502 -1.02
  157.0606 C6H9N2O3+ 3 157.0608 -1.34
  166.0246 C2H11ClO6+ 4 166.0239 4.4
  182.0559 C7H8N3O3+ 4 182.056 -0.59
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  54.0338 479510.9 8
  55.0291 403106.9 7
  56.013 1358713.5 25
  57.0446 764211.9 14
  58.0287 724301.1 13
  68.013 538012.2 10
  68.9971 2243439.5 41
  71.0603 4295813 79
  72.0445 406476.9 7
  81.0447 1015377.6 18
  82.0286 2705835.2 50
  83.0239 53679096 999
  93.0082 4475240.5 83
  100.0394 878069.1 16
  107.0237 888218.9 16
  109.0396 1161035 21
  138.0296 307698.7 5
  139.0501 20990520 390
  157.0606 6521642.5 121
  166.0246 639168.3 11
  182.0559 4841703 90
//