ACCESSION: MSBNK-Athens_Univ-AU235402
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.141 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$FOCUSED_ION: BASE_PEAK 494.1507
MS$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$SPLASH: splash10-014i-0009000000-00423a7a9c80690b65c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0038 C6H4ClN3O+ 10 169.0037 0.61
  170.0073 C5[13]CH4ClN3O+ 1 170.0076 -1.9
  171.0006 C6H4[37]ClN3O+ 1 171.0013 -4.61
  304.0725 C8H19ClN3O5S+ 16 304.0728 -1.21
  306.0702 C8H19[37]ClN3O5S+ 1 306.0704 -0.71
  352.0394 C22H9ClN2O+ 12 352.0398 -1.18
  369.0669 C22H12ClN3O+ 12 369.0663 1.62
  370.0696 C21[13]CH12ClN3O+ 1 370.0702 -1.75
  371.0643 C22H12[37]ClN3O+ 1 371.0639 0.9
  372.0666 C16H19ClNO5S+ 12 372.0667 -0.19
  395.046 C23H10ClN3O2+ 9 395.0456 1.03
  396.0486 C22[13]CH10ClN3O2+ 1 396.0495 -2.37
  397.0428 C23H10[37]ClN3O2+ 1 397.0432 -1.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  169.0038 75676 81
  170.0073 5488 5
  171.0006 19096 20
  304.0725 19196 20
  306.0702 5244 5
  352.0394 7052 7
  369.0669 926448 999
  370.0696 145768 157
  371.0643 284620 306
  372.0666 25248 27
  395.046 55316 59
  396.0486 12064 13
  397.0428 18888 20
//