MassBank Record: SM851151



 Glibenclamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM851151
RECORD_TITLE: Glibenclamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8511

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: 493.14382 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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.236 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 492.1366 MS$FOCUSED_ION: PRECURSOR_M/Z 492.1365 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00dl-0901300000-a19ba3565aec1b9acb36 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0134 C5N4- 1 116.0128 4.4 126.9953 C6H4ClO- 1 126.9956 -2.75 132.0816 C9H10N- 2 132.0819 -1.85 151.9909 C7H3ClNO- 3 151.9909 -0.04 154.0094 C7H6O2S- 2 154.0094 -0.1 169.0205 C7H7NO2S- 2 169.0203 1.16 170.0014 C7H5ClNO2- 3 170.0014 -0.1 182.0014 C8H5ClNO2- 4 182.0014 0.06 184.0438 C8H10NO2S- 2 184.0438 -0.12 194.0157 C8H6N2O2S- 3 194.0155 0.8 196.0075 C8H6NO3S- 3 196.0074 0.75 196.0439 C9H10NO2S- 2 196.0438 0.7 207.0235 C9H7N2O2S- 3 207.0234 0.4 224.0498 C9H10N3O2S- 3 224.0499 -0.38 225.0339 C9H9N2O3S- 4 225.0339 0.03 250.0294 C10H8N3O3S- 4 250.0292 0.78 273.0572 C9H18ClO5S- 4 273.0569 1.28 367.0523 C16H16ClN2O4S- 3 367.0525 -0.43 378.0321 C16H13ClN3O4S- 3 378.0321 0.03 460.1104 C22H23ClN3O4S- 1 460.1103 0.2 492.1365 C23H27ClN3O5S- 1 492.1365 -0.14 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.0134 82553.1 12 126.9953 1402737.6 220 132.0816 21460.2 3 151.9909 356289.5 56 154.0094 108646.2 17 169.0205 34796.9 5 170.0014 6349830 999 182.0014 32426.9 5 184.0438 69679.9 10 194.0157 8331.2 1 196.0075 19522.3 3 196.0439 48415.8 7 207.0235 19297.2 3 224.0498 170826.8 26 225.0339 53362 8 250.0294 16994.1 2 273.0572 7002.6 1 367.0523 1327783 208 378.0321 300405.5 47 460.1104 314371.3 49 492.1365 3468285.8 545 //