ACCESSION: MSBNK-Athens_Univ-AU235404
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.134 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$FOCUSED_ION: BASE_PEAK 494.1501
MS$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$SPLASH: splash10-014i-0911000000-01950a8d34505a31a516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.9858 CH4NO4S+ 6 125.9856 1.84
  134.0955 CH16N3O2S+ 7 134.0958 -2.12
  167.0147 C6H5N3OS+ 9 167.0148 -0.26
  168.0192 C9H2N3O+ 10 168.0192 -0.07
  169.0041 C6H4ClN3O+ 10 169.0037 2.01
  170.0073 C5[13]CH4ClN3O+ 1 170.0076 -2.22
  171.0013 C6H4[37]ClN3O+ 1 171.0013 -0.33
  172.0042 ClH11NO5S+ 9 172.0041 0.36
  198.0306 CH13ClN3O4S+ 14 198.031 -2.17
  200.028 CH13[37]ClN3O4S+ 1 200.0286 -2.88
  210.1033 C7H18N2O3S+ 14 210.1033 0.11
  245.072 C7H18ClN2O3S+ 11 245.0721 -0.39
  259.0515 C13H10ClN3O+ 13 259.0507 2.96
  260.0542 C12[13]CH10ClN3O+ 1 260.0546 -1.49
  261.0486 C13H10[37]ClN3O+ 1 261.0483 1.3
  262.0618 C9H14N2O5S+ 15 262.0618 0.03
  288.078 C13H17ClO5+ 16 288.0759 7.14
  289.0807 C12[13]CH17ClO5+ 1 289.0798 2.95
  290.0748 C13H17[37]ClO5+ 1 290.0735 4.42
  304.0733 C16H15ClNO3+ 15 304.0735 -0.58
  305.0758 C15[13]CH15ClNO3+ 1 305.0774 -5.2
  306.0702 C16H15[37]ClNO3+ 1 306.0711 -3.06
  307.0732 C16H16ClO4+ 14 307.0732 0.17
  369.0666 C19H14ClN2O4+ 12 369.0637 8
  370.0677 C18[13]CH14ClN2O4+ 1 370.0676 0.45
  371.0624 C19H14[37]ClN2O4+ 1 371.0613 3.16
  394.165 C23H24NO5+ 10 394.1649 0.2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  125.9858 4708 5
  134.0955 8592 10
  167.0147 29924 35
  168.0192 8760 10
  169.0041 852272 999
  170.0073 60420 70
  171.0013 199624 233
  172.0042 9524 11
  198.0306 21792 25
  200.028 6036 7
  210.1033 9000 10
  245.072 8316 9
  259.0515 50888 59
  260.0542 8276 9
  261.0486 13628 15
  262.0618 11856 13
  288.078 42548 49
  289.0807 6160 7
  290.0748 11972 14
  304.0733 126216 147
  305.0758 19596 22
  306.0702 35496 41
  307.0732 4376 5
  369.0666 23392 27
  370.0677 5528 6
  371.0624 8688 10
  394.165 5356 6
//