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
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