ACCESSION: MSBNK-UFZ-WANA308813D9F1PH
RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Amidosulfuron
CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅N₅O₇S₂
CH$EXACT_MASS: 369.04128982
CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1
CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
CH$LINK: CAS 120923-37-7
CH$LINK: CHEBI 2635
CH$LINK: KEGG C10933
CH$LINK: PUBCHEM CID:91777
CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82874
CH$LINK: COMPTOX DTXSID7057945

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.726 min

MS$FOCUSED_ION: BASE_PEAK 252.1234
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 845801.19
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 3.11.2

PK$SPLASH: splash10-014r-0790000000-9cf6ffa0d4be5771e59b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0398 C4H5N2O+ 1 97.0396 1.99
  124.0508 C5H6N3O+ 1 124.0505 1.96
  127.0505 C5H7N2O2+ 1 127.0502 2.67
  139.0379 C5H5N3O2+ 1 139.0376 2.05
  142.0613 C5H8N3O2+ 1 142.0611 1.57
  154.0613 C6H8N3O2+ 2 154.0611 1.58
  169.007 C6H5N2O2S+ 3 169.0066 2.08
  181.0727 C7H9N4O2+ 3 181.072 4.06
  182.0562 C7H8N3O3+ 2 182.056 1.15
  218.0234 H14N2O7S2+ 3 218.0237 -1.25
  236.0339 C6H10N3O5S+ 2 236.0336 1.49
  261.0294 C7H9N4O5S+ 2 261.0288 2.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  97.0398 4101.2 93
  124.0508 9758.4 222
  127.0505 6907.5 157
  139.0379 14353.4 327
  142.0613 4547.2 103
  154.0613 12438.2 283
  169.007 1247 28
  181.0727 2414.1 55
  182.0562 8224.2 187
  218.0234 43753.3 999
  236.0339 18936.9 432
  261.0294 5593.9 127
//