ACCESSION: MSBNK-Athens_Univ-AU235504
RECORD_TITLE: Glimepiride; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.636 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$FOCUSED_ION: BASE_PEAK 491.2316
MS$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$SPLASH: splash10-004i-0900000000-769951c28bf582034c10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0641 H12N3O2S+ 4 118.0645 -3.36
  124.0747 C5H8N4+ 6 124.0743 2.79
  126.0906 C5H10N4+ 5 126.09 4.68
  127.0938 C4[13]CH10N4+ 1 127.0939 -0.74
  151.0208 C8H7OS+ 5 151.0212 -2.78
  151.0858 H15N4O3S+ 5 151.0859 -0.64
  152.0698 C6H8N4O+ 7 152.0693 3.54
  153.0723 C5[13]CH8N4O+ 1 153.0732 -5.53
  167.015 C11H3O2+ 5 167.0128 13.39
  168.0183 C10[13]CH3O2+ 1 168.0167 9.62
  169.0046 C3H7NO5S+ 6 169.0039 3.71
  170.0798 C6H10N4O2+ 7 170.0798 -0.15
  171.0821 C5[13]CH10N4O2+ 1 171.0837 -9.72
  174.0648 C9H8N3O+ 4 174.0662 -8.14
  175.0695 C8[13]CH8N3O+ 1 175.0701 -3.57
  179.0805 CH15N4O4S+ 7 179.0809 -1.95
  181.096 C9H13N2O2+ 6 181.0972 -6.55
  182.0991 C8[13]CH13N2O2+ 1 182.1011 -10.69
  184.0411 C6H8N4OS+ 7 184.0413 -1.13
  192.0104 C7H4N4OS+ 6 192.01 1.84
  210.0211 C15H2N2+ 7 210.0212 -0.75
  228.1368 C13H16N4+ 8 228.1369 -0.8
  229.0631 C15H7N3+ 7 229.0634 -1.63
  243.1492 C15H19N2O+ 6 243.1492 0.09
  246.043 C9H12NO5S+ 8 246.0431 -0.46
  271.1437 C13H21NO5+ 8 271.1414 8.55
  272.1453 C12[13]CH21NO5+ 1 272.1453 -0.02
  287.1384 C16H19N2O3+ 9 287.139 -2.14
  288.1418 C15[13]CH19N2O3+ 1 288.1429 -3.84
  292.1011 C15H18NO3S+ 9 292.1002 3.28
  304.0738 C20H8N4+ 10 304.0743 -1.71
  335.1062 C16H19N2O4S+ 7 335.106 0.45
  336.1095 C15[13]CH19N2O4S+ 1 336.1099 -1.12
  352.1325 C21H20O5+ 9 352.1305 5.52
  353.1342 C20[13]CH20O5+ 1 353.1344 -0.6
  394.1661 C18H26N4O4S+ 7 394.1669 -2.13
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  118.0641 832 5
  124.0747 8068 50
  126.0906 159336 999
  127.0938 12008 75
  151.0208 1368 8
  151.0858 1816 11
  152.0698 11776 73
  153.0723 1264 7
  167.015 24840 155
  168.0183 2828 17
  169.0046 5100 31
  170.0798 17424 109
  171.0821 1240 7
  174.0648 8376 52
  175.0695 808 5
  179.0805 2452 15
  181.096 42388 265
  182.0991 5176 32
  184.0411 2460 15
  192.0104 1148 7
  210.0211 5880 36
  228.1368 840 5
  229.0631 2496 15
  243.1492 1312 8
  246.043 3152 19
  271.1437 4592 28
  272.1453 864 5
  287.1384 3072 19
  288.1418 800 5
  292.1011 1896 11
  304.0738 904 5
  335.1062 11844 74
  336.1095 2204 13
  352.1325 4868 30
  353.1342 1260 7
  394.1661 3044 19
//