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MassBank Record: AU235506

Glimepiride; LC-ESI-QTOF; MS2; CE: Ramp 25.4-38.1 eV; R=35000; [M+H]+

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

ACCESSION: AU235506
RECORD_TITLE: Glimepiride; LC-ESI-QTOF; MS2; CE: Ramp 25.4-38.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.4-38.1 eV
AC$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 10.598 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$FOCUSED_ION: BASE_PEAK 491.2322
MS$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$SPLASH: splash10-0fb9-0907000000-8c2a9f8ac9ce5d8a2b6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0538 C4H7+ 1 55.0542 -7.24
  97.1017 C7H13+ 1 97.1012 5.19
  114.1286 CH22O3S+ 3 114.1284 1.83
  121.0642 H13N2O3S+ 4 121.0641 0.42
  124.0751 C7H10NO+ 5 124.0757 -4.42
  125.0777 C6[13]CH10NO+ 1 125.0796 -15.18
  126.0908 C7H12NO+ 5 126.0913 -4.08
  127.0939 C6[13]CH12NO+ 1 127.0952 -10.48
  128.0955 H18NO4S+ 3 128.0951 2.94
  131.0602 C8H7N2+ 4 131.0604 -1.13
  151.0206 C8H7OS+ 5 151.0212 -3.77
  151.0859 H15N4O3S+ 5 151.0859 -0.5
  152.0698 H14N3O4S+ 7 152.07 -0.81
  167.0152 C6H5N3OS+ 5 167.0148 2.51
  168.0189 C5[13]CH5N3OS+ 1 168.0187 1.46
  169.0048 C3H7NO5S+ 6 169.0039 5.05
  170.0803 C6H10N4O2+ 7 170.0798 2.93
  171.084 C5[13]CH10N4O2+ 1 171.0837 1.64
  174.0656 C9H8N3O+ 5 174.0662 -3.34
  179.0806 CH15N4O4S+ 7 179.0809 -1.58
  181.0964 C6H15NO5+ 7 181.0945 10.44
  182.0987 C5[13]CH15NO5+ 1 182.0984 1.93
  184.0416 C6H8N4OS+ 6 184.0413 1.4
  210.0206 C7H6N4O2S+ 7 210.0206 -0.01
  229.0636 C15H7N3+ 8 229.0634 0.66
  246.0422 C15H6N2O2+ 8 246.0424 -0.9
  271.144 C16H19N2O2+ 8 271.1441 -0.53
  287.1391 C16H19N2O3+ 9 287.139 0.14
  292.1012 C15H18NO3S+ 9 292.1002 3.54
  304.0724 C19H12O4+ 9 304.073 -1.89
  335.1062 C16H19N2O4S+ 7 335.106 0.63
  336.1089 C15[13]CH19N2O4S+ 1 336.1099 -2.98
  337.1053 C16H19N2O4[34]S+ 1 337.1023 8.74
  352.133 C18H24O5S+ 9 352.1339 -2.63
  353.136 C17[13]CH24O5S+ 1 353.1378 -5.2
  354.1316 C18H24O5[34]S+ 1 354.1302 3.9
  355.1323 C16H23N2O5S+ 10 355.1322 0.22
  369.0666 C19H15NO5S+ 8 369.0665 0.07
  378.1122 C20H16N3O5+ 8 378.1084 9.85
  379.1128 C19[13]CH16N3O5+ 1 379.1124 1.18
  394.1668 C18H26N4O4S+ 8 394.1669 -0.4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0538 1360 8
  97.1017 984 6
  114.1286 892 5
  121.0642 916 5
  124.0751 11624 72
  125.0777 1060 6
  126.0908 160792 999
  127.0939 17224 107
  128.0955 864 5
  131.0602 2220 13
  151.0206 2084 12
  151.0859 1072 6
  152.0698 4948 30
  167.0152 23748 147
  168.0189 2352 14
  169.0048 5792 35
  170.0803 12016 74
  171.084 1000 6
  174.0656 4512 28
  179.0806 3012 18
  181.0964 39360 244
  182.0987 3128 19
  184.0416 1504 9
  210.0206 3088 19
  229.0636 2452 15
  246.0422 3848 23
  271.144 2756 17
  287.1391 2420 15
  292.1012 3100 19
  304.0724 1068 6
  335.1062 32548 202
  336.1089 5796 36
  337.1053 1520 9
  352.133 143116 889
  353.136 27564 171
  354.1316 8440 52
  355.1323 832 5
  369.0666 2532 15
  378.1122 6132 38
  379.1128 1020 6
  394.1668 2928 18
//

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