ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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
//
