ACCESSION: MSBNK-Athens_Univ-AU235401
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: 10 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 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.160 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$FOCUSED_ION: BASE_PEAK 494.1509
MS$FOCUSED_ION: PRECURSOR_M/Z 494.1511
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$SPLASH: splash10-014l-0009500000-2dc6dc99dc6f93d0e16c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0039 C3H7NO5S+ 10 169.0039 -0.55
  369.067 C16H18ClN2O4S+ 13 369.067 -0.02
  370.0702 C15[13]CH18ClN2O4S+ 1 370.0709 -2.04
  371.0646 C16H18[37]ClN2O4S+ 1 371.0646 -0.2
  372.0668 C16H19ClNO5S+ 12 372.0667 0.21
  395.0458 C23H10ClN3O2+ 9 395.0456 0.52
  396.0496 C22[13]CH10ClN3O2+ 1 396.0495 0.16
  397.0426 C23H10[37]ClN3O2+ 1 397.0432 -1.59
  494.1513 C23H29ClN3O5S+ 1 494.1511 0.42
  495.1537 C22[13]CH29ClN3O5S+ 1 495.155 -2.54
  496.1489 C23H29[37]ClN3O5S+ 1 496.1487 0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  169.0039 3500 7
  369.067 447100 999
  370.0702 62948 140
  371.0646 131404 293
  372.0668 14868 33
  395.0458 20784 46
  396.0496 4076 9
  397.0426 6820 15
  494.1513 254340 568
  495.1537 67852 151
  496.1489 89512 200
//