ACCESSION: MSBNK-Athens_Univ-AU235503
RECORD_TITLE: Glimepiride; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2355
CH$NAME: Glimepiride
CH$NAME: 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H34N4O5S
CH$EXACT_MASS: 490.2249912
CH$SMILES: CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O
CH$IUPAC: InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)
CH$LINK: CAS
93479-97-1
CH$LINK: CHEBI
5383
CH$LINK: KEGG
D00593
CH$LINK: PUBCHEM
CID:3476
CH$LINK: INCHIKEY
WIGIZIANZCJQQY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3357
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.593 min
AC$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 491.2311
MS$FOCUSED_ION: PRECURSOR_M/Z 491.2323
MS$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$SPLASH: splash10-004i-0905000000-b0d044e1d1ede9058780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0748 C5H8N4+ 6 124.0743 3.26
125.0778 C2H11N3O3+ 2 125.0795 -13.35
126.0904 C5H10N4+ 6 126.09 3.55
127.0935 C4[13]CH10N4+ 1 127.0939 -2.95
151.0206 C8H7OS+ 5 151.0212 -3.8
152.0692 C6H8N4O+ 8 152.0693 -0.37
167.0145 C6H5N3OS+ 5 167.0148 -1.51
168.0187 C5[13]CH5N3OS+ 1 168.0187 0.3
169.0041 C3H7NO5S+ 6 169.0039 0.92
170.0798 C6H10N4O2+ 7 170.0798 -0.31
174.0652 C9H8N3O+ 5 174.0662 -5.45
179.0802 CH15N4O4S+ 6 179.0809 -3.41
181.0959 C10H15NS+ 6 181.092 21.48
182.0983 C9[13]CH15NS+ 1 182.0959 13.38
184.0419 C6H8N4OS+ 6 184.0413 3.27
210.0203 C7H6N4O2S+ 7 210.0206 -1.39
229.0635 C15H7N3+ 7 229.0634 0.36
246.0425 C15H6N2O2+ 8 246.0424 0.53
271.1438 C16H19N2O2+ 8 271.1441 -1.19
287.1385 C8H23N4O5S+ 9 287.1384 0.45
292.098 C13H16N4O2S+ 9 292.0988 -2.78
304.0703 C17H10N3O3+ 10 304.0717 -4.54
335.1056 C16H19N2O4S+ 8 335.106 -1.16
336.1077 C15[13]CH19N2O4S+ 1 336.1099 -6.57
337.1047 C16H19N2O4[34]S+ 1 337.1023 6.94
352.1324 C18H24O5S+ 9 352.1339 -4.21
353.1343 C17[13]CH24O5S+ 1 353.1378 -9.79
354.1304 C18H24O5[34]S+ 1 354.1302 0.53
369.0649 C17H13N4O4S+ 7 369.0652 -0.72
378.112 C23H14N4O2+ 8 378.1111 2.18
379.1139 C22[13]CH14N4O2+ 1 379.115 -3.08
394.1654 C23H24NO5+ 8 394.1649 1.34
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
124.0748 11476 55
125.0778 1536 7
126.0904 207116 999
127.0935 17152 82
151.0206 2568 12
152.0692 3664 17
167.0145 26692 128
168.0187 2524 12
169.0041 4008 19
170.0798 6524 31
174.0652 1932 9
179.0802 4136 19
181.0959 32364 156
182.0983 3608 17
184.0419 1732 8
210.0203 3836 18
229.0635 3128 15
246.0425 1532 7
271.1438 3448 16
287.1385 3244 15
292.098 4696 22
304.0703 1040 5
335.1056 45736 220
336.1077 9016 43
337.1047 2268 10
352.1324 99804 481
353.1343 20240 97
354.1304 5644 27
369.0649 1496 7
378.112 4344 20
379.1139 1208 5
394.1654 3236 15
//
