ACCESSION: MSBNK-Athens_Univ-AU255602
RECORD_TITLE: Amidosulfuron; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.998 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$FOCUSED_ION: BASE_PEAK 215.0956
MS$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$SPLASH: splash10-03fr-0090000000-f3740fcc4032262aec49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0359 C3H11N2S2+ 7 139.0358 0.62
  154.0587 C3H10N2O5+ 8 154.0584 2.02
  182.0552 C7H8N3O3+ 10 182.056 -4.65
  199.0816 C8H13N3OS+ 6 199.0774 21.29
  200.0833 C7[13]CH13N3OS+ 1 200.0813 9.87
  218.0218 C6H6N2O7+ 11 218.017 22.14
  219.0212 C5[13]CH6N2O7+ 1 219.0209 1.58
  236.0332 C8H12O6S+ 9 236.0349 -7.31
  237.0363 C7[13]CH12O6S+ 1 237.0388 -10.59
  238.0306 C8H12O6[34]S+ 1 238.0313 -2.74
  261.0283 C9H11NO6S+ 6 261.0302 -7.21
  262.0295 C8[13]CH11NO6S+ 1 262.0341 -17.3
  263.0265 C9H11NO6[34]S+ 1 263.0265 -0.19
  279.0387 C9H13NO7S+ 5 279.0407 -7.42
  280.0416 C8[13]CH13NO7S+ 1 280.0446 -10.84
  281.0405 C9H13NO7[34]S+ 1 281.0371 12.09
  370.0482 C9H16N5O7S2+ 1 370.0486 -0.92
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  139.0359 376 16
  154.0587 1092 48
  182.0552 1020 45
  199.0816 3248 143
  200.0833 480 21
  218.0218 5244 231
  219.0212 348 15
  236.0332 9724 429
  237.0363 1080 47
  238.0306 560 24
  261.0283 22644 999
  262.0295 2484 109
  263.0265 896 39
  279.0387 22548 994
  280.0416 2564 113
  281.0405 1104 48
  370.0482 328 14
//