ACCESSION: MSBNK-Athens_Univ-AU235403
RECORD_TITLE: Glibenclamide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 494.1503
MS$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$SPLASH: splash10-014i-0719000000-f06db4ab75e81f60b057
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.095 C3H17ClNO2+ 7 134.0942 5.48
  167.0148 C6H5N3OS+ 9 167.0148 -0.18
  168.0194 C9H2N3O+ 10 168.0192 1.03
  169.0041 C6H4ClN3O+ 10 169.0037 2.13
  170.0073 C5[13]CH4ClN3O+ 1 170.0076 -2.16
  171.0011 C6H4[37]ClN3O+ 1 171.0013 -1.52
  172.0039 ClH11NO5S+ 9 172.0041 -0.95
  198.0302 C4H10N2O5S+ 14 198.0305 -1.56
  210.1025 C13H12N3+ 14 210.1026 -0.2
  245.0717 C10H15NO4S+ 11 245.0716 0.22
  245.9971 C18NO+ 12 245.9974 -1.25
  259.0514 C13H10ClN3O+ 13 259.0507 2.92
  260.0541 C12[13]CH10ClN3O+ 1 260.0546 -2
  261.0485 C13H10[37]ClN3O+ 1 261.0483 0.82
  288.0783 C16H15ClNO2+ 16 288.0786 -1.06
  289.0823 C15[13]CH15ClNO2+ 1 289.0825 -0.73
  290.0755 C16H15[37]ClNO2+ 1 290.0762 -2.37
  303.0661 C16H14ClNO3+ 15 303.0657 1.51
  304.0731 C16H15ClNO3+ 15 304.0735 -1.14
  305.0763 C15[13]CH15ClNO3+ 1 305.0774 -3.77
  306.0706 C16H15[37]ClNO3+ 1 306.0711 -1.58
  307.0727 C16H16ClO4+ 14 307.0732 -1.59
  352.0405 C22H9ClN2O+ 12 352.0398 2.02
  353.0439 C21[13]CH9ClN2O+ 1 353.0437 0.48
  354.0372 C22H9[37]ClN2O+ 1 354.0374 -0.53
  369.0672 C22H12ClN3O+ 13 369.0663 2.26
  370.0691 C21[13]CH12ClN3O+ 1 370.0702 -3.08
  371.064 C22H12[37]ClN3O+ 1 371.0639 0.17
  372.065 C17H14N3O5S+ 12 372.0649 0.34
  394.168 C23H25ClN3O+ 9 394.1681 -0.17
  395.0458 C23H10ClN3O2+ 9 395.0456 0.51
  396.0489 C22[13]CH10ClN3O2+ 1 396.0495 -1.59
  397.0431 C23H10[37]ClN3O2+ 1 397.0432 -0.28
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  134.095 2980 5
  167.0148 12420 22
  168.0194 5224 9
  169.0041 548012 999
  170.0073 38196 69
  171.0011 137616 250
  172.0039 6324 11
  198.0302 9316 16
  210.1025 3948 7
  245.0717 3832 6
  245.9971 5540 10
  259.0514 21460 39
  260.0541 2832 5
  261.0485 5488 10
  288.0783 47848 87
  289.0823 7800 14
  290.0755 12756 23
  303.0661 3636 6
  304.0731 167992 306
  305.0763 28624 52
  306.0706 46552 84
  307.0727 4692 8
  352.0405 17868 32
  353.0439 3872 7
  354.0372 6136 11
  369.0672 353528 644
  370.0691 58112 105
  371.064 106484 194
  372.065 13096 23
  394.168 4448 8
  395.0458 28280 51
  396.0489 5528 10
  397.0431 8664 15
//