ACCESSION: MSBNK-Athens_Univ-AU235459
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2354

CH$NAME: Glibenclamide
CH$NAME: Glyburide
CH$NAME: 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₈ClN₃O₅S
CH$EXACT_MASS: 493.1438197
CH$SMILES: COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
CH$IUPAC: InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
CH$LINK: CAS 10238-21-8
CH$LINK: CHEBI 5441
CH$LINK: KEGG C07022
CH$LINK: PUBCHEM CID:3488
CH$LINK: INCHIKEY ZNNLBTZKUZBEKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3368
CH$LINK: COMPTOX DTXSID0037237

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.364 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 492.1338
MS$FOCUSED_ION: PRECURSOR_M/Z 492.1365
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-00di-0901000000-b54a0c69e1ec6e725fa9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.996 C4H2ClN3- 6 126.9943 13.94
  128.9905 C4H2[37]ClN3- 1 128.9908 -2.43
  170.0008 C7H5ClNO2- 12 170.0014 -3.55
  171.004 C6[13]CH5ClNO2- 1 171.0042 -1.23
  171.9985 C7H5[37]ClNO2- 1 171.9979 3.35
  172.9983 C8HN2O3- 6 172.9993 -5.76
  184.0437 C8H10NO2S- 7 184.0438 -0.63
  196.0435 C9H10NO2S- 7 196.0438 -1.62
  224.052 C8H15ClNO2S- 13 224.0518 1.22
  367.0476 C22H10ClN3O- 15 367.0518 -11.28
  368.0537 C21[13]CH10ClN3O- 1 368.0546 -2.49
  369.0472 C22H10[37]ClN3O- 1 369.0483 -2.98
  378.0339 C22H8N3O2S- 10 378.0343 -0.94
  492.136 C23H27ClN3O5S- 1 492.1365 -1.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  126.996 852 48
  128.9905 392 22
  170.0008 17424 999
  171.004 1244 71
  171.9985 4324 247
  172.9983 472 27
  184.0437 348 19
  196.0435 336 19
  224.052 404 23
  367.0476 2456 140
  368.0537 496 28
  369.0472 680 38
  378.0339 968 55
  492.136 376 21
//