MassBank Record: SM851253



 Glimepiride; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM851253
RECORD_TITLE: Glimepiride; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8512

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$EXACT_MASS: 490.22499 CH$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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.512 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 489.2178 MS$FOCUSED_ION: PRECURSOR_M/Z 489.2177 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0092300000-285644d8691c9bbbb3c1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0522 C4H5N4- 1 109.052 2.23 124.0763 C7H10NO- 1 124.0768 -3.97 169.0202 C7H7NO2S- 1 169.0203 -0.55 182.0281 C8H8NO2S- 1 182.0281 0.11 210.0234 C9H8NO3S- 2 210.023 1.5 225.034 C9H9N2O3S- 3 225.0339 0.3 350.1181 C16H20N3O4S- 4 350.118 0.25 364.1339 C17H22N3O4S- 3 364.1337 0.59 376.0973 C17H18N3O5S- 2 376.0973 0.11 489.2179 C24H33N4O5S- 1 489.2177 0.31 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 109.0522 19598.9 1 124.0763 319966.8 28 169.0202 78054.9 7 182.0281 68819.4 6 210.0234 53081.3 4 225.034 11085623 999 350.1181 890379.4 80 364.1339 1577579.5 142 376.0973 376753.5 33 489.2179 4548596.5 409 //