ACCESSION: MSBNK-LCSB-LU121156
RECORD_TITLE: Glybenclamide; LC-ESI-QFT; MS2; CE: 90; 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 4550
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4548
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8759277.80957
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$SPLASH: splash10-01t9-9800000000-4df2bebf31d520fe98b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.07
  63.9625 O2S- 1 63.9624 0.05
  64.9703 HO2S- 1 64.9703 0.82
  65.9985 C3NO- 2 65.9985 -0.23
  74.0037 C5N- 1 74.0036 0.74
  77.9655 NO2S- 1 77.9655 -0.1
  78.9734 HNO2S- 1 78.9733 0.43
  79.9574 O3S- 1 79.9574 0.2
  79.9812 H2NO2S- 1 79.9812 0.6
  80.9652 HO3S- 1 80.9652 0.27
  88.0193 C6H2N- 2 88.0193 0
  91.0189 C6H3O- 3 91.0189 -0.08
  93.0347 C6H5O- 2 93.0346 0.89
  93.9605 NO3S- 1 93.9604 0.5
  103.9688 CN2O2S- 1 103.9686 2.13
  106.0424 C7H6O- 3 106.0424 0.1
  107.9761 CH2NO3S- 2 107.9761 -0.16
  108.0218 C6H4O2- 3 108.0217 1.21
  111.0009 C6H4Cl- 3 111.0007 2.18
  116.0142 C7H2NO- 3 116.0142 -0.02
  118.0661 C8H8N- 3 118.0662 -0.68
  121.0296 C7H5O2- 3 121.0295 0.42
  123.0928 C7H11N2- 3 123.0928 0.44
  126.9956 C6H4ClO- 4 126.9956 -0.02
  130.0536 C8H6N2- 3 130.0536 -0.08
  138.032 C7H6O3- 4 138.0322 -1.4
  151.9909 C7H3ClNO- 5 151.9909 0.11
  154.0095 C7H6O2S- 4 154.0094 0.35
  169.0204 C7H7NO2S- 3 169.0203 0.69
  170.0013 C7H5ClNO2- 7 170.0014 -0.52
  185.9992 C7H6O4S- 6 185.9992 0.07
  194.0154 C8H6N2O2S- 8 194.0155 -0.58
  201.0102 C7H7NO4S- 7 201.0101 0.45
  226.0056 C8H6N2O4S- 9 226.0054 0.83
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  61.9706 111265.8 176
  63.9625 609399.4 966
  64.9703 33786.4 53
  65.9985 19461.1 30
  74.0037 83629.1 132
  77.9655 22640 35
  78.9734 204203.7 323
  79.9574 2880.4 4
  79.9812 54973.8 87
  80.9652 23308.3 36
  88.0193 12035 19
  91.0189 48435.6 76
  93.0347 4180.1 6
  93.9605 131730 208
  103.9688 2947.4 4
  106.0424 20741.1 32
  107.9761 23968.6 38
  108.0218 9673.5 15
  111.0009 4171 6
  116.0142 154556.7 245
  118.0661 16620.6 26
  121.0296 14965.1 23
  123.0928 10848.2 17
  126.9956 629933.5 999
  130.0536 5937.3 9
  138.032 3766.3 5
  151.9909 180209.9 285
  154.0095 64229.3 101
  169.0204 27302 43
  170.0013 23099.3 36
  185.9992 23982.9 38
  194.0154 31006 49
  201.0102 10495.3 16
  226.0056 6384.2 10
//