MassBank Record: SM851202



 Glimepiride; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM851202
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 12.526 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 491.2323 MS$FOCUSED_ION: PRECURSOR_M/Z 491.2323 MS$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: splash10-0fb9-0904000000-d6963d3854c74729a002 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.62 55.0544 C4H7+ 1 55.0542 3.81 70.0653 C4H8N+ 1 70.0651 2.03 77.0387 C6H5+ 1 77.0386 2.2 79.0542 C6H7+ 1 79.0542 -0.34 81.0699 C6H9+ 1 81.0699 0.37 83.0856 C6H11+ 1 83.0855 0.42 91.0542 C7H7+ 1 91.0542 -0.34 93.0573 C6H7N+ 1 93.0573 -0.01 95.0492 C6H7O+ 1 95.0491 0.12 96.0444 C5H6NO+ 1 96.0444 0.46 96.0808 C6H10N+ 1 96.0808 -0.26 97.0523 C5H7NO+ 1 97.0522 1.08 97.1012 C7H13+ 1 97.1012 -0.14 98.0601 C5H8NO+ 1 98.06 0.52 98.0965 C6H12N+ 1 98.0964 0.59 103.0542 C8H7+ 1 103.0542 0.05 108.0808 C7H10N+ 1 108.0808 0.58 109.0648 C7H9O+ 1 109.0648 0.49 110.0599 C6H8NO+ 1 110.06 -0.87 114.1278 C7H16N+ 1 114.1277 0.93 118.0652 C8H8N+ 1 118.0651 0.24 119.0493 C8H7O+ 1 119.0491 0.93 120.057 C8H8O+ 1 120.057 0.67 120.0809 C8H10N+ 1 120.0808 0.63 121.0649 C8H9O+ 1 121.0648 0.61 124.0757 C7H10NO+ 1 124.0757 0.22 126.0914 C7H12NO+ 1 126.0913 0.28 131.0604 C8H7N2+ 1 131.0604 0.18 151.0211 C8H7OS+ 1 151.0212 -0.97 151.0865 C8H11N2O+ 2 151.0866 -0.83 152.0705 C8H10NO2+ 2 152.0706 -0.55 160.076 C10H10NO+ 2 160.0757 1.78 167.0162 C8H7O2S+ 1 167.0161 0.43 168.0654 C8H10NO3+ 2 168.0655 -0.75 170.0812 C8H12NO3+ 2 170.0812 0.2 174.0663 C9H8N3O+ 2 174.0662 0.38 179.0817 C9H11N2O2+ 3 179.0815 1.18 181.0972 C9H13N2O2+ 3 181.0972 0.03 184.0428 C8H10NO2S+ 1 184.0427 0.9 184.0971 C9H14NO3+ 2 184.0968 1.36 192.0119 C9H6NO2S+ 1 192.0114 2.51 210.0221 C9H8NO3S+ 2 210.0219 0.6 228.0324 C9H10NO4S+ 2 228.0325 -0.6 229.0646 C17H9O+ 3 229.0648 -0.98 242.0488 C10H12NO4S+ 1 242.0482 2.59 243.1484 C7H23N4O3S+ 2 243.1485 -0.46 246.043 C9H12NO5S+ 3 246.0431 -0.48 260.0586 C10H14NO5S+ 3 260.0587 -0.4 271.1441 C16H19N2O2+ 3 271.1441 0.09 287.1392 C16H19N2O3+ 2 287.139 0.51 292.0993 C21H12N2+ 3 292.0995 -0.82 335.1061 C16H19N2O4S+ 3 335.106 0.34 352.1327 C16H22N3O4S+ 4 352.1326 0.5 353.118 C24H17O3+ 3 353.1172 2.1 353.139 C21H21O5+ 3 353.1384 1.81 378.112 C17H20N3O5S+ 2 378.1118 0.6 491.2333 C24H35N4O5S+ 1 491.2323 2.04 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 53.0388 71720.1 2 55.0544 680690.6 24 70.0653 154143.7 5 77.0387 105520.5 3 79.0542 191155.6 6 81.0699 832467.5 30 83.0856 300088.6 10 91.0542 102829.8 3 93.0573 52086.6 1 95.0492 187470 6 96.0444 89785.2 3 96.0808 106988.7 3 97.0523 134227 4 97.1012 332883.6 11 98.0601 342816.6 12 98.0965 252973.6 9 103.0542 1006803.8 36 108.0808 505494.5 18 109.0648 1245743 44 110.0599 40341 1 114.1278 521183.1 18 118.0652 419786.8 15 119.0493 88686.2 3 120.057 36219.8 1 120.0809 92767 3 121.0649 741742.8 26 124.0757 1520648 54 126.0914 27720652 999 131.0604 1241664.1 44 151.0211 180300.4 6 151.0865 174644.5 6 152.0705 561079.2 20 160.076 32817.9 1 167.0162 2192483.8 79 168.0654 43274.6 1 170.0812 2110500.8 76 174.0663 595129.7 21 179.0817 192877.2 6 181.0972 2622148 94 184.0428 114195.5 4 184.0971 138046.9 4 192.0119 81119.6 2 210.0221 431630.8 15 228.0324 103920.2 3 229.0646 109948.4 3 242.0488 46707.8 1 243.1484 28286.6 1 246.043 90515.5 3 260.0586 41866.5 1 271.1441 118123.5 4 287.1392 132561 4 292.0993 178467.9 6 335.1061 1341148.9 48 352.1327 22406742 807 353.118 36175.6 1 353.139 38491.8 1 378.112 638606 23 491.2333 179109.6 6 //