MassBank Record: MSBNK-Athens_Univ-AU255605
ACCESSION: MSBNK-Athens_Univ-AU255605
RECORD_TITLE: Amidosulfuron; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.965 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$FOCUSED_ION: BASE_PEAK 370.048
MS$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-0910000000-8c7eec2e7c2b23adc89d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0505 C5H6N3O+ 3 124.0505 -0.3
126.0653 C5H8N3O+ 4 126.0662 -7.31
127.0492 C3H5N5O+ 6 127.0489 2.76
128.0523 C6H10NS+ 6 128.0528 -4.61
139.0363 C5H5N3O2+ 6 139.0376 -9.37
139.0483 C4H13NS2+ 8 139.0484 -0.36
140.04 C4[13]CH5N3O2+ 1 140.0415 -10.97
154.0594 C6H8N3O2+ 8 154.0611 -11.03
155.0627 C5[13]CH8N3O2+ 1 155.065 -14.78
157.0597 C4H7N5O2+ 9 157.0594 1.44
181.0716 C7H9N4O2+ 7 181.072 -2.33
182.0545 C8H10N2OS+ 10 182.0508 19.99
183.0562 C7[13]CH10N2OS+ 1 183.0547 7.95
218.0215 C3H10N2O7S+ 11 218.0203 5.26
236.0325 C6H10N3O5S+ 9 236.0336 -4.68
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
124.0505 884 48
126.0653 408 22
127.0492 1932 105
128.0523 312 16
139.0363 18340 999
139.0483 2704 147
140.04 1480 80
154.0594 4608 251
155.0627 388 21
157.0597 2704 147
181.0716 1484 80
182.0545 3888 211
183.0562 364 19
218.0215 884 48
236.0325 4020 218
//