ACCESSION: MSBNK-LCSB-LU121102
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 9318
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9316
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.866 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 7235189.765625
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$SPLASH: splash10-014i-0904000000-d49b32007496d9b4afcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.17
  83.0855 C6H11+ 1 83.0855 -0.44
  100.1121 C6H14N+ 2 100.1121 0.37
  105.07 C8H9+ 2 105.0699 1.21
  107.0491 C7H7O+ 3 107.0491 -0.22
  125.9871 C6H3ClO+ 5 125.9867 3.17
  131.0604 C8H7N2+ 3 131.0604 -0.05
  134.0965 C9H12N+ 4 134.0964 0.56
  154.9897 C7H4ClO2+ 5 154.9894 1.49
  167.0163 C8H7O2S+ 4 167.0161 0.92
  168.0213 C8H7ClNO+ 7 168.0211 1.29
  169.0052 C8H6ClO2+ 8 169.0051 0.43
  198.0318 C9H9ClNO2+ 10 198.0316 0.94
  209.0969 C12H16ClN+ 10 209.0966 1.59
  210.0317 C10H9ClNO2+ 10 210.0316 0.24
  210.104 C15H14O+ 9 210.1039 0.22
  245.9987 C9H9ClNO3S+ 8 245.9986 0.28
  259.0522 C15H12ClO2+ 9 259.052 0.72
  262.0629 C14H13ClNO2+ 11 262.0629 -0.21
  288.0787 C16H15ClNO2+ 12 288.0786 0.43
  304.0737 C16H15ClNO3+ 10 304.0735 0.62
  352.0408 C16H15ClNO4S+ 8 352.0405 0.91
  369.0673 C16H18ClN2O4S+ 8 369.067 0.81
  370.0515 C16H17ClNO5S+ 6 370.051 1.29
  395.0468 C17H16ClN2O5S+ 6 395.0463 1.34
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0542 3682.3 1
  83.0855 13250.7 6
  100.1121 73942.3 37
  105.07 10732.4 5
  107.0491 10553.6 5
  125.9871 4568 2
  131.0604 4603.9 2
  134.0965 15471.9 7
  154.9897 3874.4 1
  167.0163 55276.5 27
  168.0213 18367.5 9
  169.0052 1993321.2 999
  198.0318 38391.3 19
  209.0969 5199.5 2
  210.0317 4849.2 2
  210.104 11610 5
  245.9987 19870.4 9
  259.0522 85330.4 42
  262.0629 5982.4 2
  288.0787 94638.8 47
  304.0737 594399.5 297
  352.0408 39918.4 20
  369.0673 499430.7 250
  370.0515 41499.4 20
  395.0468 35624.4 17
//