ACCESSION: MSBNK-Athens_Univ-AU255601
RECORD_TITLE: Amidosulfuron; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2556

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$EXACT_MASS: 369.0412898
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.983 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 370.0484
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00b9-0094000000-1f50f7eb00fb180ed8b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.0552 C7H8N3O3+ 10 182.056 -4.54
  199.0817 C8H13N3OS+ 6 199.0774 21.62
  200.0838 C7[13]CH13N3OS+ 1 200.0813 12.67
  236.0351 C8H12O6S+ 10 236.0349 0.81
  261.0287 C9H11NO6S+ 7 261.0302 -5.51
  262.0344 C8[13]CH11NO6S+ 1 262.0341 1.36
  279.0394 C9H13NO7S+ 5 279.0407 -4.84
  280.0409 C8[13]CH13NO7S+ 1 280.0446 -13.18
  281.0375 C9H13NO7[34]S+ 1 281.0371 1.66
  370.0482 C9H16N5O7S2+ 1 370.0486 -1.02
  372.0461 C9H16N5O7S[34]S+ 1 372.0449 3.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  182.0552 688 16
  199.0817 3784 93
  200.0838 416 10
  236.0351 900 22
  261.0287 5056 124
  262.0344 576 14
  279.0394 40452 999
  280.0409 4140 102
  281.0375 1588 39
  370.0482 26132 645
  372.0461 2392 59
//