ACCESSION: MSBNK-Athens_Univ-AU255606
RECORD_TITLE: Amidosulfuron; LC-ESI-QTOF; MS2; CE: Ramp 23.0-34.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.0-34.5 eV
AC$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 6.976 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$FOCUSED_ION: BASE_PEAK 102.1287
MS$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: splash10-01p9-0290000000-0a52176b75badab212fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0505 C5H6N3O+ 3 124.0505 -0.56
126.0653 C5H8N3O+ 4 126.0662 -7.19
127.0495 C3H5N5O+ 5 127.0489 5.17
139.0373 C5H5N3O2+ 4 139.0376 -2.1
142.0613 C5H8N3O2+ 5 142.0611 1.62
154.061 C6H8N3O2+ 6 154.0611 -0.77
155.0642 C5[13]CH8N3O2+ 1 155.065 -5.36
156.077 C6H10N3O2+ 6 156.0768 1.55
181.0729 CH15N3O5S+ 8 181.0727 1.21
182.0548 C4H12N3O3S+ 10 182.0594 -25
183.0628 C3[13]CH12N3O3S+ 1 183.0633 -2.79
199.0815 C6H15O7+ 6 199.0812 1.42
200.0866 C4H14N3O6+ 5 200.0877 -5.54
218.0223 C6H8N3O4S+ 11 218.023 -3.07
219.0248 C5[13]CH8N3O4S+ 1 219.0269 -9.62
220.0191 C6H8N3O4[34]S+ 1 220.0193 -1.2
236.0336 C6H10N3O5S+ 9 236.0336 0.01
237.0358 C5[13]CH10N3O5S+ 1 237.0375 -7.26
238.0303 C6H10N3O5[34]S+ 1 238.0299 1.53
261.0287 C7H9N4O5S+ 7 261.0288 -0.47
262.031 C6[13]CH9N4O5S+ 1 262.0327 -6.68
263.0244 C7H9N4O5[34]S+ 1 263.0252 -2.76
279.0393 C7H11N4O6S+ 5 279.0394 -0.45
280.0414 C6[13]CH11N4O6S+ 1 280.0433 -6.64
281.0331 C7H11N4O6[34]S+ 1 281.0357 -9.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
124.0505 1624 42
126.0653 492 12
127.0495 1860 49
139.0373 6548 172
142.0613 1380 36
154.061 9844 259
155.0642 552 14
156.077 884 23
181.0729 1464 38
182.0548 3748 98
183.0628 308 8
199.0815 1588 41
200.0866 564 14
218.0223 8348 220
219.0248 596 15
220.0191 420 11
236.0336 37832 999
237.0358 2976 78
238.0303 1512 39
261.0287 23384 617
262.031 2352 62
263.0244 1128 29
279.0393 11972 316
280.0414 1224 32
281.0331 820 21
//
