ACCESSION: MSBNK-Eawag-EQ01126707
RECORD_TITLE: Halosulfuron-Methyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-001i-9000000000-d991488ddff1820be60b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.09
  54.0338 C3H4N+ 1 54.0338 -0.52
  55.0176 C3H3O+ 1 55.0178 -3.59
  55.0291 C2H3N2+ 1 55.0291 0.24
  56.0131 C2H2NO+ 1 56.0131 -0.6
  57.0447 C2H5N2+ 1 57.0447 -0.54
  58.0285 C2H4NO+ 1 58.0287 -3.83
  65.0134 C3HN2+ 1 65.0134 -0.43
  66.0212 C3H2N2+ 1 66.0212 -0.11
  67.0052 C3HNO+ 1 67.0053 -1.44
  68.0131 C3H2NO+ 1 68.0131 -0.57
  68.9971 C3HO2+ 1 68.9971 -0.42
  69.0083 C2HN2O+ 1 69.0083 -0.9
  69.9921 C2NO2+ 1 69.9924 -3.91
  70.0288 C3H4NO+ 1 70.0287 0.43
  71.0603 C3H7N2+ 1 71.0604 -0.78
  79.0291 C4H3N2+ 1 79.0291 0.31
  81.0445 C4H5N2+ 1 81.0447 -2.43
  82.0288 C4H4NO+ 1 82.0287 0.5
  83.0239 C3H3N2O+ 1 83.024 -0.9
  93.0083 C4HN2O+ 1 93.0083 -0.91
  94.016 C4H2N2O+ 1 94.0162 -2.19
  107.0237 C5H3N2O+ 1 107.024 -2.58
  109.0398 C5H5N2O+ 2 109.0396 1.81
  138.0299 C5H4N3O2+ 2 138.0298 0.44
  139.0502 C6H7N2O2+ 2 139.0502 -0.36
  157.0607 C6H9N2O3+ 3 157.0608 -0.27
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0021 614987.7 17
  54.0338 842393.6 23
  55.0176 340018.3 9
  55.0291 1010801.8 28
  56.0131 3959583.2 112
  57.0447 806547.2 22
  58.0285 322099.3 9
  65.0134 1080544.5 30
  66.0212 309893.7 8
  67.0052 261317.8 7
  68.0131 731820.2 20
  68.9971 3161770.8 89
  69.0083 1944976.5 55
  69.9921 314442.7 8
  70.0288 422610.5 11
  71.0603 2417425.2 68
  79.0291 652121.4 18
  81.0445 1357974 38
  82.0288 1834697.5 51
  83.0239 35317760 999
  93.0083 10212586 288
  94.016 515421.8 14
  107.0237 742013.1 20
  109.0398 523337.4 14
  138.0299 536174.5 15
  139.0502 3113815.5 88
  157.0607 342211.3 9
//