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MassBank Record: MSBNK-Athens_Univ-AU235505

Glimepiride; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU235505
RECORD_TITLE: Glimepiride; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.605 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 491.2311
MS$FOCUSED_ION: PRECURSOR_M/Z 491.2323
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-17354e30abf99db4cbc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0638 H12N3O2S+ 5 118.0645 -5.97
  121.0637 C6H7N3+ 4 121.0634 1.76
  124.0745 C5H8N4+ 5 124.0743 0.9
  126.0905 C5H10N4+ 5 126.09 3.81
  127.0936 C4[13]CH10N4+ 1 127.0939 -2.67
  128.0953 H18NO4S+ 3 128.0951 1.29
  146.0582 C7H6N4+ 6 146.0587 -3.42
  151.0199 C6H5N3S+ 6 151.0199 0.05
  151.0851 H15N4O3S+ 5 151.0859 -5.43
  152.0693 C6H8N4O+ 7 152.0693 0.13
  153.0726 C5[13]CH8N4O+ 1 153.0732 -3.7
  160.0733 C7H12O4+ 6 160.073 1.88
  167.0145 C6H5N3OS+ 5 167.0148 -1.67
  168.0187 C5[13]CH5N3OS+ 1 168.0187 0.1
  169.0041 C3H7NO5S+ 6 169.0039 0.69
  169.0958 H17N4O4S+ 6 169.0965 -4.35
  170.0799 C6H10N4O2+ 7 170.0798 0.53
  171.0824 C5[13]CH10N4O2+ 1 171.0837 -7.9
  174.0653 C9H8N3O+ 5 174.0662 -5.08
  175.0679 C8[13]CH8N3O+ 1 175.0701 -12.73
  181.0959 C9H13N2O2+ 6 181.0972 -7.16
  182.099 C8[13]CH13N2O2+ 1 182.1011 -11.23
  184.0414 C6H8N4OS+ 6 184.0413 0.26
  192.0097 C7H4N4OS+ 7 192.01 -1.66
  210.0206 C7H6N4O2S+ 7 210.0206 0.06
  228.0298 C12H6NO4+ 6 228.0291 3.08
  243.1483 C7H23N4O3S+ 6 243.1485 -0.93
  246.0427 C15H6N2O2+ 8 246.0424 1.37
  271.1422 C13H21NO5+ 10 271.1414 2.84
  287.1397 C16H19N2O3+ 9 287.139 2.3
  335.1032 C19H15N2O4+ 8 335.1026 1.83
  394.1675 C18H26N4O4S+ 8 394.1669 1.52
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  118.0638 2336 19
  121.0637 1076 9
  124.0745 4736 39
  126.0905 118524 999
  127.0936 10176 85
  128.0953 672 5
  146.0582 956 8
  151.0199 688 5
  151.0851 3548 29
  152.0693 22760 191
  153.0726 2260 19
  160.0733 924 7
  167.0145 9900 83
  168.0187 912 7
  169.0041 5140 43
  169.0958 636 5
  170.0799 35756 301
  171.0824 3360 28
  174.0653 9892 83
  175.0679 1392 11
  181.0959 27868 234
  182.099 3760 31
  184.0414 1492 12
  192.0097 1148 9
  210.0206 3272 27
  228.0298 620 5
  243.1483 928 7
  246.0427 1468 12
  271.1422 1556 13
  287.1397 1008 8
  335.1032 1400 11
  394.1675 1292 10
//

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