ACCESSION: MSBNK-Eawag-EQ00349004
RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0udi-0900000000-2f1b66388cba14bc9b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.62
  66.0339 C4H4N+ 1 66.0338 0.69
  90.0339 C6H4N+ 1 90.0338 0.29
  107.0605 C6H7N2+ 1 107.0604 1.14
  120.0205 C7H4O2+ 1 120.0206 -0.77
  120.0442 C7H6NO+ 1 120.0444 -1.32
  121.0286 C7H5O2+ 1 121.0284 2
  124.087 C6H10N3+ 1 124.0869 0.55
  125.071 C6H9N2O+ 1 125.0709 0.52
  130.0399 C7H4N3+ 1 130.04 -0.94
  146.0237 C8H4NO2+ 3 146.0237 0.53
  150.0662 C7H8N3O+ 2 150.0662 0.24
  184.9905 C7H5O4S+ 1 184.9903 1.3
  209.9857 C8H4NO4S+ 1 209.9856 0.85
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0335 6361084 60
  66.0339 1127248.2 10
  90.0339 5592520 52
  107.0605 6203026 58
  120.0205 2245460.5 21
  120.0442 1556008.4 14
  121.0286 8752608 82
  124.087 12967160 122
  125.071 24322292 229
  130.0399 1280155.1 12
  146.0237 7756356 73
  150.0662 105769016 999
  184.9905 3535932 33
  209.9857 6537802.5 61
//
