MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU121104

Glybenclamide; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU121104
RECORD_TITLE: Glybenclamide; LC-ESI-QFT; MS2; CE: 60; 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 9303
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9301
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.866 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 494.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7032263.28125
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$SPLASH: splash10-014i-0900000000-02761be0754e4f79e0aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.3
  53.0386 C4H5+ 1 53.0386 -0.17
  55.0542 C4H7+ 1 55.0542 -0.03
  75.0228 C6H3+ 1 75.0229 -1.74
  77.0385 C6H5+ 1 77.0386 -1.22
  79.0542 C6H7+ 1 79.0542 -0.86
  83.0855 C6H11+ 1 83.0855 -0.26
  86.9996 C4H4Cl+ 1 86.9996 0.44
  91.0542 C7H7+ 1 91.0542 0.17
  94.0413 C6H6O+ 3 94.0413 -0.25
  95.0491 C6H7O+ 3 95.0491 -0.29
  100.112 C6H14N+ 2 100.1121 -0.4
  103.0542 C8H7+ 2 103.0542 -0.25
  104.062 C8H8+ 2 104.0621 -0.94
  105.0448 C6H5N2+ 2 105.0447 0.32
  105.0699 C8H9+ 2 105.0699 0.19
  107.0491 C7H7O+ 3 107.0491 -0.01
  110.9996 C6H4Cl+ 3 110.9996 0.19
  111.044 C6H7O2+ 3 111.0441 -0.18
  113.0152 C6H6Cl+ 3 113.0153 -0.48
  117.0698 C9H9+ 3 117.0699 -0.96
  118.065 C8H8N+ 3 118.0651 -1.09
  119.0491 C8H7O+ 4 119.0491 -0.17
  120.057 C8H8O+ 4 120.057 -0.01
  120.0807 C8H10N+ 3 120.0808 -0.56
  121.0283 C7H5O2+ 3 121.0284 -1.1
  121.0648 C8H9O+ 4 121.0648 0.21
  123.0077 C6H3O3+ 3 123.0077 0.1
  125.9866 C6H3ClO+ 4 125.9867 -0.53
  129.0102 C6H6ClO+ 5 129.0102 -0.03
  131.0604 C8H7N2+ 3 131.0604 -0.05
  134.0363 C8H6O2+ 5 134.0362 0.21
  134.0965 C9H12N+ 4 134.0964 0.33
  138.0229 C8H7Cl+ 5 138.0231 -1.35
  139.0057 C6H4ClN2+ 5 139.0058 -0.07
  139.0311 C8H8Cl+ 5 139.0309 1.76
  140.0025 C7H5ClO+ 6 140.0023 1.06
  141.0101 C7H6ClO+ 6 141.0102 -0.33
  153.9817 C7H3ClO2+ 5 153.9816 0.39
  154.9893 C7H4ClO2+ 5 154.9894 -0.97
  166.0258 C8H6O4+ 4 166.0261 -1.28
  167.0161 C8H7O2S+ 4 167.0161 -0.09
  167.086 C13H11+ 4 167.0855 2.91
  167.9974 C8H5ClO2+ 8 167.9973 0.78
  168.0211 C8H7ClNO+ 7 168.0211 0.11
  168.0935 C13H12+ 5 168.0934 0.64
  169.005 C8H6ClO2+ 8 169.0051 -0.2
  171.9921 C7H5ClO3+ 6 171.9922 -0.37
  179.0856 C14H11+ 5 179.0855 0.66
  194.0727 C14H10O+ 9 194.0726 0.3
  195.0805 C14H11O+ 9 195.0804 0.09
  196.0883 C14H12O+ 9 196.0883 0.11
  198.032 C3H15ClO5S+ 9 198.0323 -1.47
  208.0881 C4H19ClN3O2S+ 9 208.0881 -0.14
  217.0417 C13H10ClO+ 8 217.0415 1.2
  223.0755 C15H11O2+ 9 223.0754 0.73
  245.0368 C14H10ClO2+ 9 245.0364 1.52
  259.0517 C15H12ClO2+ 10 259.052 -1.16
  262.0628 C14H13ClNO2+ 12 262.0629 -0.56
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  51.0229 4792 1
  53.0386 16785.9 5
  55.0542 33808.1 11
  75.0228 5118.9 1
  77.0385 10278 3
  79.0542 5983.8 2
  83.0855 31213.1 10
  86.9996 11760.6 3
  91.0542 64914.6 21
  94.0413 3508.5 1
  95.0491 70532.1 23
  100.112 20503.4 6
  103.0542 143894.9 48
  104.062 8356.5 2
  105.0448 23822.5 7
  105.0699 70010.9 23
  107.0491 50900.3 17
  110.9996 5903 1
  111.044 6400.1 2
  113.0152 64674.2 21
  117.0698 2991.7 1
  118.065 3833.3 1
  119.0491 103909.2 34
  120.057 8042.7 2
  120.0807 10380.2 3
  121.0283 3200 1
  121.0648 49576.2 16
  123.0077 3577 1
  125.9866 79784 26
  129.0102 41087.1 13
  131.0604 89519.4 30
  134.0363 7523.2 2
  134.0965 6070.9 2
  138.0229 12125.2 4
  139.0057 82704.7 27
  139.0311 8873.4 2
  140.0025 3183 1
  141.0101 40200.6 13
  153.9817 4248.9 1
  154.9893 7894 2
  166.0258 27038.8 9
  167.0161 11747.3 3
  167.086 11052.1 3
  167.9974 6192.3 2
  168.0211 9711.3 3
  168.0935 8850.2 2
  169.005 2979923 999
  171.9921 47082 15
  179.0856 4028.6 1
  194.0727 4277.3 1
  195.0805 20663.6 6
  196.0883 8905.8 2
  198.032 4431.5 1
  208.0881 10230.6 3
  217.0417 26034.7 8
  223.0755 7681.4 2
  245.0368 6679 2
  259.0517 29849.1 10
  262.0628 19316.1 6
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo