ACCESSION: MSBNK-Athens_Univ-AU253205
RECORD_TITLE: Nicosulfuron; 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 2532
CH$NAME: Nicosulfuron
CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18N6O6S
CH$EXACT_MASS: 410.1008533
CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1
CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
CH$LINK: CAS
112750-03-5
CH$LINK: CHEBI
7554
CH$LINK: KEGG
C10949
CH$LINK: PUBCHEM
CID:73281
CH$LINK: INCHIKEY
RTCOGUMHFFWOJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66024
CH$LINK: COMPTOX
DTXSID6034764
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 6.714 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$FOCUSED_ION: BASE_PEAK 411.1077
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081
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: splash10-001i-0900000000-fa74c5ba61f5c322820b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0497 C3H4N6+ 5 124.0492 3.74
126.0174 C3H2N4O2+ 4 126.0172 1.56
138.0278 C3H2N6O+ 6 138.0285 -4.61
138.0655 C4H6N6+ 7 138.0648 4.46
139.0489 C6H7N2O2+ 6 139.0502 -9.58
140.0521 C5[13]CH7N2O2+ 1 140.0541 -14.3
141.0515 C3H5N6O+ 6 141.0519 -2.92
147.0161 C4H5NO5+ 6 147.0162 -0.88
150.0283 C4H2N6O+ 8 150.0285 -1.21
156.075 C4H8N6O+ 8 156.0754 -2.93
157.0593 C6H9N2O3+ 7 157.0608 -9.29
158.0625 C5[13]CH9N2O3+ 1 158.0647 -13.74
167.0317 C4H3N6O2+ 8 167.0312 2.92
178.0598 C6H6N6O+ 9 178.0598 0
182.0547 C7H8N3O3+ 9 182.056 -7.13
183.0577 C6[13]CH8N3O3+ 1 183.0599 -12.15
184.06 C7H8N3O2[18]O+ 1 184.0608 -4.19
213.031 C14H3N3+ 9 213.0321 -5.48
214.036 C13[13]CH3N3+ 1 214.0361 -0.16
259.0823 C12H11N4O3+ 13 259.0826 -0.98
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
124.0497 948 8
126.0174 740 6
138.0278 600 5
138.0655 568 5
139.0489 30976 276
140.0521 2756 24
141.0515 1144 10
147.0161 772 6
150.0283 860 7
156.075 14844 132
157.0593 35448 315
158.0625 3252 28
167.0317 772 6
178.0598 592 5
182.0547 112112 999
183.0577 9804 87
184.06 912 8
213.031 4688 41
214.036 848 7
259.0823 1568 13
//
