ACCESSION: MSBNK-Eawag-EQ00349007
RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-014i-9200000000-f6f9c8bc60dd86a2985c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.53
  57.0335 C3H5O+ 1 57.0335 0.29
  63.023 C5H3+ 1 63.0229 1.03
  65.0386 C5H5+ 1 65.0386 0.4
  66.0339 C4H4N+ 1 66.0338 1.04
  67.0291 C3H3N2+ 1 67.0291 0.52
  80.0496 C5H6N+ 1 80.0495 1.12
  82.0652 C5H8N+ 1 82.0651 0.6
  90.0339 C6H4N+ 1 90.0338 0.37
  107.0605 C6H7N2+ 1 107.0604 0.78
  124.087 C6H10N3+ 1 124.0869 0.24
  125.071 C6H9N2O+ 1 125.0709 0.46
  130.0402 C7H4N3+ 2 130.04 2.11
  150.0663 C7H8N3O+ 2 150.0662 0.95
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0387 3604866.2 61
  57.0335 838140.1 14
  63.023 1812293.6 31
  65.0386 11043448 189
  66.0339 16458071 282
  67.0291 58214988 999
  80.0496 6655981 114
  82.0652 2278688.2 39
  90.0339 12353263 211
  107.0605 10356999 177
  124.087 1425734.6 24
  125.071 12809227 219
  130.0402 730543.4 12
  150.0663 797579.2 13
//
