ACCESSION: MSBNK-Eawag-EQ01126708
RECORD_TITLE: Halosulfuron-Methyl; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-001i-9000000000-f1299f251387b86f3ff2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.46
  53.0022 C3HO+ 1 53.0022 0.64
  54.0338 C3H4N+ 1 54.0338 0.32
  55.0179 C3H3O+ 1 55.0178 1.82
  55.0291 C2H3N2+ 1 55.0291 0.73
  56.0131 C2H2NO+ 1 56.0131 -0.19
  57.0447 C2H5N2+ 1 57.0447 -0.27
  58.0289 C2H4NO+ 1 58.0287 2.22
  62.9631 CClO+ 1 62.9632 -1.48
  65.0135 C3HN2+ 1 65.0134 0.4
  66.0213 C3H2N2+ 1 66.0212 0.58
  67.0053 C3HNO+ 1 67.0053 -0.07
  68.013 C3H2NO+ 1 68.0131 -1.46
  68.9971 C3HO2+ 1 68.9971 -0.75
  69.0083 C2HN2O+ 1 69.0083 -0.9
  69.9924 C2NO2+ 1 69.9924 0.88
  70.0288 C3H4NO+ 1 70.0287 1.2
  71.0603 C3H7N2+ 1 71.0604 -1.21
  79.0291 C4H3N2+ 1 79.0291 0.02
  81.0448 C4H5N2+ 1 81.0447 0.87
  82.0288 C4H4NO+ 1 82.0287 0.32
  83.0239 C3H3N2O+ 1 83.024 -0.72
  86.9632 C3ClO+ 1 86.9632 0.12
  93.0083 C4HN2O+ 1 93.0083 -0.5
  94.016 C4H2N2O+ 1 94.0162 -1.79
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  52.0182 546464.1 27
  53.0022 624144.1 31
  54.0338 350256.3 17
  55.0179 214943.8 10
  55.0291 1455380.6 72
  56.0131 4336612 215
  57.0447 542017.1 26
  58.0289 321073.4 15
  62.9631 618927.6 30
  65.0135 2691434.8 133
  66.0213 436845.7 21
  67.0053 754773.2 37
  68.013 1169100.6 58
  68.9971 3123301.8 155
  69.0083 3908580.2 194
  69.9924 307093.3 15
  70.0288 359011.8 17
  71.0603 545806.7 27
  79.0291 798012.9 39
  81.0448 400184.1 19
  82.0288 666995.8 33
  83.0239 20091626 999
  86.9632 198213.1 9
  93.0083 8774230 436
  94.016 441722.4 21
//