ACCESSION: MSBNK-Athens_Univ-AU235405
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 10.153 min
AC$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 494.1506
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$SPLASH: splash10-014i-0900000000-7c4e08811c4230e8304d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.9858 CH4NO4S+ 6 125.9856 1.97
134.0355 H10N2O4S+ 8 134.0356 -0.37
167.015 C6H5N3OS+ 9 167.0148 1.27
168.0193 C9H2N3O+ 10 168.0192 0.61
169.0041 C6H4ClN3O+ 10 169.0037 2
170.0075 C5[13]CH4ClN3O+ 1 170.0076 -0.82
171.0014 C6H4[37]ClN3O+ 1 171.0013 0.62
171.992 C7H5ClO3+ 9 171.9922 -1.07
172.0038 ClH11NO5S+ 9 172.0041 -1.68
198.0307 C4H10N2O5S+ 14 198.0305 0.82
210.1029 C13H12N3+ 14 210.1026 1.5
259.0516 C13H10ClN3O+ 12 259.0507 3.33
260.0547 C12[13]CH10ClN3O+ 1 260.0546 0.21
261.0484 C13H10[37]ClN3O+ 1 261.0483 0.43
262.0623 C6H17ClN3O4S+ 16 262.0623 -0.02
288.0783 C16H15ClNO2+ 16 288.0786 -0.81
304.0734 C8H19ClN3O5S+ 15 304.0728 1.67
306.0698 C8H19[37]ClN3O5S+ 1 306.0704 -2.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
125.9858 10936 11
134.0355 6740 6
167.015 16388 16
168.0193 5964 6
169.0041 968104 999
170.0075 66768 68
171.0014 214368 221
171.992 5884 6
172.0038 9296 9
198.0307 10472 10
210.1029 7756 8
259.0516 31180 32
260.0547 5632 5
261.0484 8444 8
262.0623 14056 14
288.0783 10000 10
304.0734 17716 18
306.0698 5424 5
//
