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MassBank Record: AU235559

Glimepiride; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU235559
RECORD_TITLE: Glimepiride; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.757 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 489.2158
MS$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$SPLASH: splash10-004i-0094000000-9b81b5a5a17f0a103448
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  225.0333 C9H9N2O3S- 7 225.0339 -2.87
  226.0354 C8[13]CH9N2O3S- 1 226.0367 -5.75
  227.0317 C9H9N2O3[34]S- 1 227.0292 11.17
  350.1196 C18H22O5S- 9 350.1193 0.82
  364.1347 C20H18N3O4- 8 364.1303 12.14
  365.1321 C19[13]CH18N3O4- 1 365.1331 -2.64
  366.1327 C21H22N2O2S- 10 366.1407 -22.08
  366.1493 C21H22N2O2S- 8 366.1407 23.49
  376.0954 C23H12N4O2- 7 376.0966 -3.1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  225.0333 14024 999
  226.0354 1184 84
  227.0317 528 37
  350.1196 608 43
  364.1347 4412 314
  365.1321 1036 73
  366.1327 432 30
  366.1493 352 25
  376.0954 376 26
//

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