ACCESSION: MSBNK-Athens_Univ-AU235558
RECORD_TITLE: Glimepiride; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.746 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 489.2152
MS$FOCUSED_ION: PRECURSOR_M/Z 489.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-01ti-0039300000-cbcce2f37490c341b6b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  225.0335 C12H5N2O3- 7 225.0306 12.9
  226.0347 C11[13]CH5N2O3- 1 226.0334 5.9
  350.1157 C19H16N3O4- 9 350.1146 3.04
  351.1153 C18[13]CH16N3O4- 1 351.1174 -6.2
  351.1328 C20H19N2O4- 10 351.135 -6.21
  364.1324 C17H22N3O4S- 8 364.1337 -3.52
  365.1319 C16[13]CH22N3O4S- 1 365.1365 -12.61
  366.1286 C17H22N3O4[34]S- 1 366.1289 -0.69
  366.1381 C24H18N2O2- 8 366.1374 1.88
  376.0911 C20H14N3O5- 8 376.0939 -7.55
  376.1018 C20H16N4O2S- 8 376.0999 4.86
  489.213 C24H33N4O5S- 1 489.2177 -9.74
  490.2171 C23[13]CH33N4O5S- 1 490.2205 -6.91
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  225.0335 4144 999
  226.0347 588 141
  350.1157 2464 594
  351.1153 688 165
  351.1328 360 86
  364.1324 4052 976
  365.1319 896 216
  366.1286 320 77
  366.1381 412 99
  376.0911 1096 264
  376.1018 1024 246
  489.213 3440 829
  490.2171 872 210
//