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MassBank Record: MSBNK-Athens_Univ-AU255603

Amidosulfuron; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU255603
RECORD_TITLE: Amidosulfuron; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.960 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$FOCUSED_ION: BASE_PEAK 370.0482
MS$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$SPLASH: splash10-000i-0290000000-65a8b875ee97b6bc734f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.05 C5H6N3O+ 3 124.0505 -3.98
  126.0654 C5H8N3O+ 3 126.0662 -6.01
  127.049 C3H5N5O+ 5 127.0489 0.84
  139.0361 C3H11N2S2+ 6 139.0358 2.24
  142.0604 C5H8N3O2+ 5 142.0611 -5.09
  154.06 C6H8N3O2+ 7 154.0611 -7.27
  155.0632 C5[13]CH8N3O2+ 1 155.065 -11.94
  156.0748 C4H16N2S2+ 7 156.0749 -1.06
  157.0595 C4H7N5O2+ 9 157.0594 0.72
  181.0703 C5H15N3S2+ 8 181.0702 0.37
  182.0551 C7H8N3O3+ 10 182.056 -4.84
  183.058 C6[13]CH8N3O3+ 1 183.0599 -10.74
  199.0825 C7H11N4O3+ 5 199.0826 -0.3
  218.0219 C8H10O5S+ 11 218.0243 -11.36
  219.0228 C7[13]CH10O5S+ 1 219.0282 -24.78
  220.0179 C8H10O5[34]S+ 1 220.0207 -12.55
  236.0326 C6H10N3O5S+ 9 236.0336 -4.13
  237.0348 C5[13]CH10N3O5S+ 1 237.0375 -11.36
  238.0298 C6H10N3O5[34]S+ 1 238.0299 -0.4
  261.028 C7H9N4O5S+ 6 261.0288 -3.05
  262.0307 C6[13]CH9N4O5S+ 1 262.0327 -7.79
  263.0244 C7H9N4O5[34]S+ 1 263.0252 -2.74
  279.039 C7H11N4O6S+ 5 279.0394 -1.19
  281.0355 C7H11N4O6[34]S+ 1 281.0357 -0.96
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  124.05 1940 50
  126.0654 456 11
  127.049 1812 47
  139.0361 5808 152
  142.0604 1280 33
  154.06 7852 205
  155.0632 716 18
  156.0748 388 10
  157.0595 392 10
  181.0703 1048 27
  182.0551 4032 105
  183.058 472 12
  199.0825 308 8
  218.0219 12824 335
  219.0228 1776 46
  220.0179 828 21
  236.0326 38140 999
  237.0348 3120 81
  238.0298 1588 41
  261.028 15632 409
  262.0307 1540 40
  263.0244 720 18
  279.039 4272 111
  281.0355 320 8
//

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