ACCESSION: MSBNK-Eawag-EQ00349005
RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ufr-2900000000-5b6792fa58213d745ee6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0336 C3H5O+ 1 57.0335 1.29
  65.0386 C5H5+ 1 65.0386 0.28
  66.0339 C4H4N+ 1 66.0338 1.27
  67.0291 C3H3N2+ 1 67.0291 1.09
  80.0497 C5H6N+ 1 80.0495 2.93
  82.0651 C5H8N+ 1 82.0651 -0.52
  90.0339 C6H4N+ 1 90.0338 0.88
  92.0493 C6H6N+ 1 92.0495 -1.7
  93.0337 C6H5O+ 1 93.0335 1.82
  107.0604 C6H7N2+ 1 107.0604 0.42
  120.0205 C7H4O2+ 1 120.0206 -0.45
  120.0442 C7H6NO+ 1 120.0444 -1.39
  121.0285 C7H5O2+ 1 121.0284 0.61
  121.0398 C6H5N2O+ 2 121.0396 1.28
  124.0871 C6H10N3+ 2 124.0869 1.1
  125.071 C6H9N2O+ 2 125.0709 0.76
  130.0404 C7H4N3+ 2 130.04 3.29
  146.0237 C8H4NO2+ 3 146.0237 0.42
  150.0663 C7H8N3O+ 2 150.0662 0.64
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0336 4721013.5 82
  65.0386 4150407 72
  66.0339 5300149.5 92
  67.0291 4957845 86
  80.0497 1902575.9 33
  82.0651 1349233.6 23
  90.0339 12406311 216
  92.0493 956656.1 16
  93.0337 923203.8 16
  107.0604 15795323 275
  120.0205 1410400.1 24
  120.0442 1507749.4 26
  121.0285 7282702 126
  121.0398 2112828.2 36
  124.0871 11518561 200
  125.071 50759916 884
  130.0404 1537474.6 26
  146.0237 3371027.8 58
  150.0663 57335636 999
//