ACCESSION: MSBNK-Eawag-EQ01126709
RECORD_TITLE: Halosulfuron-Methyl; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0159-9000000000-8d3cc508f0067e3c6efe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -1.96
  53.0021 C3HO+ 1 53.0022 -2.09
  55.0291 C2H3N2+ 1 55.0291 0.94
  56.0131 C2H2NO+ 1 56.0131 -0.32
  57.0448 C2H5N2+ 1 57.0447 1.27
  62.9633 CClO+ 1 62.9632 0.64
  65.0134 C3HN2+ 1 65.0134 -0.31
  66.0212 C3H2N2+ 1 66.0212 -0.57
  67.0053 C3HNO+ 1 67.0053 0.16
  68.0132 C3H2NO+ 1 68.0131 1.56
  68.9972 C3HO2+ 1 68.9971 1.13
  69.0083 C2HN2O+ 1 69.0083 -1.12
  69.9924 C2NO2+ 1 69.9924 1.21
  79.0294 C4H3N2+ 1 79.0291 3.69
  83.024 C3H3N2O+ 1 83.024 -0.44
  86.9631 C3ClO+ 1 86.9632 -1.73
  93.0082 C4HN2O+ 1 93.0083 -1.32
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  52.0181 885341.2 149
  53.0021 291944.7 49
  55.0291 901309.6 151
  56.0131 2816275.8 474
  57.0448 227885.1 38
  62.9633 645729.4 108
  65.0134 2147469.5 361
  66.0212 527562.9 88
  67.0053 705002.8 118
  68.0132 1023957.5 172
  68.9972 1557889.2 262
  69.0083 4756878 801
  69.9924 311288.7 52
  79.0294 523830.2 88
  83.024 5931783.5 999
  86.9631 491159.2 82
  93.0082 3797118 639
//