ACCESSION: MSBNK-Athens_Univ-AU235501
RECORD_TITLE: Glimepiride; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.611 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$FOCUSED_ION: BASE_PEAK 491.2321
MS$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$SPLASH: splash10-0udi-0009300000-92352635367f4ffb8762
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0902 C5H10N4+ 6 126.09 1.81
  352.1326 C16H22N3O4S+ 9 352.1326 0.11
  353.1353 C15[13]CH22N3O4S+ 1 353.1365 -3.29
  354.1317 C16H22N3O4[34]S+ 1 354.1289 7.96
  355.1339 C19H21N3O2S+ 10 355.1349 -2.82
  369.0675 C19H15NO5S+ 7 369.0665 2.55
  378.1117 C17H20N3O5S+ 8 378.1118 -0.33
  491.2322 C24H35N4O5S+ 1 491.2323 -0.06
  492.2349 C23[13]CH35N4O5S+ 1 492.2362 -2.49
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  126.0902 3604 11
  352.1326 300668 999
  353.1353 43192 143
  354.1317 13600 45
  355.1339 1556 5
  369.0675 2908 9
  378.1117 5132 17
  491.2322 123420 410
  492.2349 38256 127
//