ACCESSION: MSBNK-LCSB-LU121103
RECORD_TITLE: Glybenclamide; LC-ESI-QFT; MS2; CE: 45; 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 9315
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9314
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7588584.296875
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-e56e934976d4fc30144b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.17
55.0543 C4H7+ 1 55.0542 1.7
77.0386 C6H5+ 1 77.0386 -0.23
83.0855 C6H11+ 1 83.0855 0.11
91.0542 C7H7+ 1 91.0542 0
95.0493 C6H7O+ 2 95.0491 1.24
100.1121 C6H14N+ 2 100.1121 0.29
103.0543 C8H7+ 2 103.0542 0.42
105.045 C6H5N2+ 2 105.0447 2.35
105.0699 C8H9+ 2 105.0699 0.19
107.0492 C7H7O+ 3 107.0491 0.49
113.0152 C6H6Cl+ 3 113.0153 -0.07
117.0696 C9H9+ 3 117.0699 -1.94
119.0492 C8H7O+ 4 119.0491 0.54
120.057 C8H8O+ 4 120.057 -0.07
120.0807 C8H10N+ 3 120.0808 -0.25
121.0284 C7H5O2+ 3 121.0284 -0.16
121.0648 C8H9O+ 4 121.0648 0.15
125.9868 C6H3ClO+ 5 125.9867 1.17
131.0604 C8H7N2+ 3 131.0604 -0.17
134.0363 C8H6O2+ 5 134.0362 0.55
134.0963 C9H12N+ 4 134.0964 -0.69
138.023 C8H7Cl+ 5 138.0231 -0.24
139.0056 C6H4ClN2+ 5 139.0058 -1.06
139.0307 C8H8Cl+ 5 139.0309 -1.32
141.0101 C7H6ClO+ 6 141.0102 -0.44
154.9893 C7H4ClO2+ 5 154.9894 -0.68
166.026 C8H6O4+ 4 166.0261 -0.09
167.0162 C8H7O2S+ 4 167.0161 0.64
168.0213 C8H7ClNO+ 7 168.0211 1.11
169.0051 C8H6ClO2+ 8 169.0051 0.07
171.9924 C7H5ClO3+ 7 171.9922 1.41
194.0728 C14H10O+ 8 194.0726 0.93
195.0805 C14H11O+ 9 195.0804 0.32
196.0884 C14H12O+ 8 196.0883 0.65
198.0317 C9H9ClNO2+ 10 198.0316 0.4
209.0964 C12H16ClN+ 9 209.0966 -0.82
210.0316 C10H9ClNO2+ 10 210.0316 -0.13
210.1039 C15H14O+ 9 210.1039 -0.14
217.0421 C13H10ClO+ 8 217.0415 2.96
223.0754 C15H11O2+ 8 223.0754 0.11
245.0362 C14H10ClO2+ 9 245.0364 -0.91
245.9988 C9H9ClNO3S+ 8 245.9986 0.78
259.052 C15H12ClO2+ 9 259.052 0.01
262.0628 C14H13ClNO2+ 12 262.0629 -0.67
288.0787 C16H15ClNO2+ 12 288.0786 0.32
304.0736 C16H15ClNO3+ 10 304.0735 0.42
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0386 3968.3 1
55.0543 11681.9 3
77.0386 3683 1
83.0855 29464.2 9
91.0542 6334.2 2
95.0493 12938.7 4
100.1121 36780.6 12
103.0543 32150.5 10
105.045 5127.4 1
105.0699 65046.2 21
107.0492 37746 12
113.0152 7852.8 2
117.0696 3342.5 1
119.0492 46586.3 15
120.057 6377.7 2
120.0807 5665.8 1
121.0284 5057.5 1
121.0648 32864.3 11
125.9868 8872.6 2
131.0604 70203 23
134.0363 5638 1
134.0963 30136 10
138.023 6800.6 2
139.0056 3934.9 1
139.0307 6765.5 2
141.0101 9266.9 3
154.9893 7229.9 2
166.026 16977.7 5
167.0162 69741 23
168.0213 21744.6 7
169.0051 2967712.5 999
171.9924 4411 1
194.0728 5180.2 1
195.0805 9874.5 3
196.0884 7290.4 2
198.0317 65881.1 22
209.0964 9366.9 3
210.0316 4780.4 1
210.1039 25993.2 8
217.0421 4605 1
223.0754 3564.1 1
245.0362 6389.8 2
245.9988 3524.9 1
259.052 142662.2 48
262.0628 56716.4 19
288.0787 33248.5 11
304.0736 84594.6 28
//
