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MassBank Record: AU235406

Glibenclamide; LC-ESI-QTOF; MS2; CE: Ramp 25.5-38.2 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU235406
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: Ramp 25.5-38.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.5-38.2 eV
AC$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 10.147 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$SPLASH: splash10-014i-0719000000-f8042c8ed174fea3fbd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0854 C6H11+ 1 83.0855 -1.27
  100.1125 H20O3S+ 2 100.1128 -2.69
  134.0957 CH16N3O2S+ 7 134.0958 -0.38
  166.03 C2H13ClNO3S+ 9 166.0299 0.43
  167.0154 C6H5N3OS+ 9 167.0148 3.59
  168.0194 C9H2N3O+ 10 168.0192 0.99
  169.0043 C6H4ClN3O+ 11 169.0037 3.1
  170.0076 C5[13]CH4ClN3O+ 1 170.0076 -0.35
  171.0014 C6H4[37]ClN3O+ 1 171.0013 0.17
  172.0049 C12N2+ 10 172.0056 -3.84
  198.0315 C6H11ClO5+ 13 198.029 12.94
  200.0273 C6H11[37]ClO5+ 1 200.0266 3.53
  210.1027 C13H12N3+ 14 210.1026 0.68
  245.0718 C10H15NO4S+ 11 245.0716 0.55
  245.9986 C9H9ClNO3S+ 12 245.9986 -0.19
  259.052 C13H10ClN3O+ 12 259.0507 5.18
  260.0547 C12[13]CH10ClN3O+ 1 260.0546 0.57
  261.0491 C13H10[37]ClN3O+ 1 261.0483 3.26
  262.0621 C6H17ClN3O4S+ 16 262.0623 -0.55
  288.0784 C8H19ClN3O4S+ 16 288.0779 1.63
  289.081 C7[13]CH19ClN3O4S+ 1 289.0818 -3.01
  290.0755 C8H19[37]ClN3O4S+ 1 290.0755 -0.18
  303.0666 C14H13N3O3S+ 14 303.0672 -2.12
  304.0736 C16H15ClNO3+ 15 304.0735 0.19
  305.0766 C15[13]CH15ClNO3+ 1 305.0774 -2.75
  306.0712 C16H15[37]ClNO3+ 1 306.0711 0.44
  307.0741 C20H9N3O+ 13 307.074 0.16
  352.0408 C22H9ClN2O+ 11 352.0398 2.93
  354.0376 C22H9[37]ClN2O+ 1 354.0374 0.46
  369.0671 C16H18ClN2O4S+ 13 369.067 0.18
  370.0695 C15[13]CH18ClN2O4S+ 1 370.0709 -3.8
  371.0647 C16H18[37]ClN2O4S+ 1 371.0646 0.23
  372.0663 C22H13ClN2O2+ 11 372.066 0.74
  373.0613 C21H12ClN3O2+ 12 373.0613 0.2
  394.1669 C23H25ClN3O+ 9 394.1681 -2.95
  395.0468 C17H16ClN2O5S+ 9 395.0463 1.38
  396.05 C16[13]CH16ClN2O5S+ 1 396.0502 -0.54
  397.0438 C17H16[37]ClN2O5S+ 1 397.0439 -0.3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  83.0854 3484 8
  100.1125 8736 20
  134.0957 4740 11
  166.03 2364 5
  167.0154 13800 33
  168.0194 4496 10
  169.0043 416240 999
  170.0076 33708 80
  171.0014 103764 249
  172.0049 7220 17
  198.0315 10976 26
  200.0273 3640 8
  210.1027 4132 9
  245.0718 4284 10
  245.9986 3328 7
  259.052 27800 66
  260.0547 3988 9
  261.0491 6336 15
  262.0621 3948 9
  288.0784 32876 78
  289.081 4416 10
  290.0755 7964 19
  303.0666 4020 9
  304.0736 124780 299
  305.0766 20456 49
  306.0712 29252 70
  307.0741 4136 9
  352.0408 7800 18
  354.0376 2368 5
  369.0671 285168 684
  370.0695 56372 135
  371.0647 107592 258
  372.0663 12720 30
  373.0613 2312 5
  394.1669 5032 12
  395.0468 28488 68
  396.05 4076 9
  397.0438 7332 17
//

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