ACCESSION: MSBNK-Eawag-EQ00349008
RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3490
CH$NAME: Oxasulfuron
CH$NAME: oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H18N4O6S
CH$EXACT_MASS: 406.0947053
CH$SMILES: CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C
CH$IUPAC: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)
CH$LINK: CAS 144651-06-9
CH$LINK: PUBCHEM CID:86443
CH$LINK: INCHIKEY IOXAXYHXMLCCJJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77958
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436
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 5.484 min
MS$FOCUSED_ION: BASE_PEAK 407.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 407.102
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 3.15.1.1
PK$SPLASH: splash10-014i-9000000000-72dc165ef94410929908
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.96
  63.023 C5H3+ 1 63.0229 1.4
  64.0183 C4H2N+ 1 64.0182 1.73
  65.0386 C5H5+ 1 65.0386 0.98
  66.0339 C4H4N+ 1 66.0338 1.27
  67.0291 C3H3N2+ 1 67.0291 0.98
  75.023 C6H3+ 1 75.0229 1.51
  90.0339 C6H4N+ 1 90.0338 1.13
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0386 5177063.5 83
  63.023 3555535 57
  64.0183 2428280.8 39
  65.0386 5428994.5 87
  66.0339 7452801 120
  67.0291 61733784 999
  75.023 857769.2 13
  90.0339 4762325.5 77
//
