ACCESSION: MSBNK-UFZ-WANA308825AF82PH
RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 9.696 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 2026480.25
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$SPLASH: splash10-014r-9600000000-7eb4145c1455fd023aed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0084 C2HN2O+ 1 69.0083 0.68
  71.0606 C3H7N2+ 1 71.0604 3.85
  83.0241 C3H3N2O+ 1 83.024 1.82
  84.032 C3H4N2O+ 1 84.0318 2.71
  97.0396 C4H5N2O+ 1 97.0396 -0.83
  100.0397 C4H6NO2+ 1 100.0393 3.58
  111.0431 C4H5N3O+ 1 111.0427 3.23
  127.0506 C5H7N2O2+ 1 127.0502 3.11
  139.038 C5H5N3O2+ 1 139.0376 2.64
  139.0505 C6H7N2O2+ 2 139.0502 2.29
  154.0615 H14N2O5S+ 2 154.0618 -1.7
  182.0574 CH14N2O6S+ 2 182.0567 3.91
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0084 34029.2 999
  71.0606 995.7 29
  83.0241 8895.4 261
  84.032 4082.6 119
  97.0396 1245.9 36
  100.0397 1158.6 34
  111.0431 3097.4 90
  127.0506 3165 92
  139.038 20197.4 592
  139.0505 6354.8 186
  154.0615 3096.3 90
  182.0574 1217.2 35
//