ACCESSION: MSBNK-Athens_Univ-AU235458
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.370 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 492.1352
MS$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$SPLASH: splash10-01bc-0609600000-dbf0714ec7289dc37e7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.001 C7H5ClNO2- 12 170.0014 -2.55
  171.0047 C6[13]CH5ClNO2- 1 171.0042 2.42
  171.9995 C7H5[37]ClNO2- 1 171.9979 9.36
  367.0515 C16H16ClN2O4S- 11 367.0525 -2.59
  368.0551 C15[13]CH16ClN2O4S- 1 368.0553 -0.47
  369.0488 C16H16[37]ClN2O4S- 1 369.049 -0.36
  378.0265 C21H11ClO5- 13 378.03 -9.49
  378.0388 C22H8N3O2S- 13 378.0343 12.01
  460.1083 C22H23ClN3O4S- 2 460.1103 -4.42
  462.1047 C22H23[37]ClN3O4S- 1 462.1068 -4.65
  492.1358 C23H27ClN3O5S- 1 492.1365 -1.54
  493.142 C22[13]CH27ClN3O5S- 1 493.1393 5.28
  494.1303 C23H27[37]ClN3O5S- 1 494.133 -5.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  170.001 5160 891
  171.0047 576 99
  171.9995 1496 258
  367.0515 5784 999
  368.0551 1244 214
  369.0488 2240 386
  378.0265 756 130
  378.0388 640 110
  460.1083 1260 217
  462.1047 344 59
  492.1358 4192 724
  493.142 664 114
  494.1303 1588 274
//