ACCESSION: MSBNK-Eawag-EQ00349006
RECORD_TITLE: Oxasulfuron; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00or-6900000000-5ca33d0a8b06932547b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0336 C3H5O+ 1 57.0335 1.69
  65.0386 C5H5+ 1 65.0386 0.63
  66.0339 C4H4N+ 1 66.0338 1.38
  67.0292 C3H3N2+ 1 67.0291 1.55
  80.0496 C5H6N+ 1 80.0495 1.02
  82.0654 C5H8N+ 1 82.0651 2.74
  90.034 C6H4N+ 1 90.0338 1.39
  92.0258 C6H4O+ 1 92.0257 1.43
  92.0495 C6H6N+ 1 92.0495 0.29
  93.0337 C6H5O+ 1 93.0335 2.23
  102.0339 C7H4N+ 1 102.0338 0.74
  107.0605 C6H7N2+ 1 107.0604 1.28
  120.0446 C7H6NO+ 2 120.0444 1.73
  121.0285 C7H5O2+ 1 121.0284 0.86
  121.0398 C6H5N2O+ 2 121.0396 1.03
  124.0871 C6H10N3+ 2 124.0869 1.04
  125.0711 C6H9N2O+ 2 125.0709 1.25
  150.0664 C7H8N3O+ 2 150.0662 1.15
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0336 3424237.8 72
  65.0386 7996691.5 168
  66.0339 13546223 286
  67.0292 17776068 375
  80.0496 3970790.8 83
  82.0654 2437444.5 51
  90.034 16368593 345
  92.0258 1069608.5 22
  92.0495 1315120.5 27
  93.0337 934891.5 19
  102.0339 508613.2 10
  107.0605 21208976 448
  120.0446 1120731.8 23
  121.0285 2963628.5 62
  121.0398 1658303.9 35
  124.0871 7853483.5 165
  125.0711 47290912 999
  150.0664 18941312 400
//
