ACCESSION: MSBNK-Athens_Univ-AU255604
RECORD_TITLE: Amidosulfuron; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.969 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$FOCUSED_ION: BASE_PEAK 370.0475
MS$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-0950000000-00c3f3243c95817a1133
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0499 C5H6N3O+ 3 124.0505 -5.02
126.0647 C2H10N2O4+ 5 126.0635 9.61
127.0495 C3H5N5O+ 5 127.0489 5.04
139.0363 C5H5N3O2+ 6 139.0376 -9.67
140.04 C4[13]CH5N3O2+ 1 140.0415 -10.82
142.0586 C2H10N2O5+ 6 142.0584 1.49
154.0596 C8H10O3+ 8 154.0624 -18.37
155.0647 C7[13]CH10O3+ 1 155.0663 -10.39
156.0767 C6H10N3O2+ 6 156.0768 -0.13
157.0593 C4H7N5O2+ 9 157.0594 -1.01
181.0703 C5H15N3S2+ 8 181.0702 0.5
182.0551 C7H8N3O3+ 10 182.056 -4.94
183.0582 C6[13]CH8N3O3+ 1 183.0599 -9.2
218.0221 C9H4N3O4+ 10 218.0196 11.14
219.0226 C8[13]CH4N3O4+ 1 219.0235 -4.24
236.0324 C9H8N4O2S+ 9 236.0362 -16.1
237.0348 C8[13]CH8N4O2S+ 1 237.0402 -22.73
238.0329 C9H8N4O2[34]S+ 1 238.0326 1.48
261.027 C7H9N4O5S+ 6 261.0288 -6.93
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
124.0499 2616 138
126.0647 572 30
127.0495 3780 200
139.0363 18496 979
140.04 1148 60
142.0586 764 40
154.0596 8928 472
155.0647 1092 57
156.0767 416 22
157.0593 1292 68
181.0703 1940 102
182.0551 5560 294
183.0582 592 31
218.0221 4624 244
219.0226 648 34
236.0324 18872 999
237.0348 2292 121
238.0329 912 48
261.027 1240 65
//
