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MassBank Record: MSBNK-LCSB-LU121152

Glybenclamide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU121152
RECORD_TITLE: Glybenclamide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1211
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4585
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4583
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Glybenclamide
CH$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: 493.1438
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.825 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 492.1365
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8443975.555176
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 2.99.2

PK$SPLASH: splash10-00di-0901000000-f3583bfc0390825b32a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9703 HO2S- 1 64.9703 0.82
  78.9734 HNO2S- 1 78.9733 0.34
  107.9761 CH2NO3S- 2 107.9761 -0.3
  126.9956 C6H4ClO- 4 126.9956 0.16
  151.9909 C7H3ClNO- 5 151.9909 -0.09
  170.0014 C7H5ClNO2- 7 170.0014 -0.07
  184.0437 C8H10NO2S- 4 184.0438 -0.54
  196.0438 C9H10NO2S- 4 196.0438 0.38
  207.0236 C9H7N2O2S- 8 207.0234 1.03
  224.0498 C9H10N3O2S- 10 224.0499 -0.47
  225.0339 C9H9N2O3S- 11 225.0339 -0.16
  250.0295 C10H8N3O3S- 10 250.0292 1.24
  367.0524 C16H16ClN2O4S- 8 367.0525 -0.3
  378.0321 C16H13ClN3O4S- 8 378.0321 -0.07
  460.1102 C22H23ClN3O4S- 1 460.1103 -0.2
  492.1367 C23H27ClN3O5S- 1 492.1365 0.35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  64.9703 11896.7 1
  78.9734 12418.3 1
  107.9761 12609.5 1
  126.9956 246027.6 28
  151.9909 76218.4 8
  170.0014 8641495 999
  184.0437 77410.3 8
  196.0438 74362 8
  207.0236 17798.9 2
  224.0498 96172.1 11
  225.0339 30787.3 3
  250.0295 10945.1 1
  367.0524 703917.6 81
  378.0321 570806.6 65
  460.1102 99515 11
  492.1367 42383.7 4
//

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