ACCESSION: MSBNK-LCSB-LU121106
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 9279
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9277
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.866 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 6273439.25
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: splash10-00or-2900000000-46d5f22599c7d3c797f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.52
51.0229 C4H3+ 1 51.0229 0.08
53.0022 C3HO+ 2 53.0022 -0.23
53.0386 C4H5+ 1 53.0386 1.12
55.0178 C3H3O+ 2 55.0178 -0.36
55.0543 C4H7+ 1 55.0542 0.59
63.0229 C5H3+ 1 63.0229 -1.1
65.0386 C5H5+ 1 65.0386 0.37
74.015 C6H2+ 1 74.0151 -1.55
75.0229 C6H3+ 1 75.0229 0.19
77.0385 C6H5+ 1 77.0386 -0.92
78.0464 C6H6+ 1 78.0464 0.43
79.0178 C5H3O+ 2 79.0178 -0.47
79.0542 C6H7+ 1 79.0542 -0.77
81.0335 C5H5O+ 2 81.0335 0.05
83.0856 C6H11+ 1 83.0855 0.57
86.9997 C4H4Cl+ 1 86.9996 0.53
91.0543 C7H7+ 1 91.0542 0.59
93.0336 C6H5O+ 2 93.0335 1.13
94.0413 C6H6O+ 3 94.0413 -0.09
95.0492 C6H7O+ 3 95.0491 0.51
98.0361 C5H6O2+ 3 98.0362 -1.03
100.112 C6H14N+ 2 100.1121 -0.93
102.0464 C8H6+ 2 102.0464 -0.07
103.0543 C8H7+ 2 103.0542 0.34
104.0621 C8H8+ 2 104.0621 0.74
105.0448 C6H5N2+ 2 105.0447 0.47
105.07 C8H9+ 2 105.0699 0.7
107.0492 C7H7O+ 3 107.0491 0.99
110.9997 C6H4Cl+ 3 110.9996 0.6
111.0441 C6H7O2+ 3 111.0441 0.78
113.0153 C6H6Cl+ 3 113.0153 0.54
114.9946 C5H4ClO+ 4 114.9945 0.28
118.0651 C8H8N+ 3 118.0651 -0.45
119.0493 C8H7O+ 4 119.0491 1.43
119.0731 C8H9N+ 3 119.073 1.26
120.0569 C8H8O+ 4 120.057 -0.33
120.0808 C8H10N+ 3 120.0808 0.01
121.0647 C8H9O+ 4 121.0648 -0.42
125.9868 C6H3ClO+ 4 125.9867 0.5
128.0025 C6H5ClO+ 5 128.0023 1.14
129.0102 C6H6ClO+ 5 129.0102 0.21
131.0604 C8H7N2+ 3 131.0604 0.3
138.0231 C8H7Cl+ 5 138.0231 0.09
138.9955 C5H3N2OS+ 3 138.9961 -4.11
139.0058 C6H4ClN2+ 5 139.0058 0.37
140.0027 C7H5ClO+ 5 140.0023 2.81
141.0102 C7H6ClO+ 6 141.0102 0.1
152.0621 C12H8+ 5 152.0621 0.4
153.0699 C12H9+ 5 153.0699 -0.08
153.9817 C7H3ClO2+ 5 153.9816 0.79
154.9895 C7H4ClO2+ 5 154.9894 0.51
165.0699 C13H9+ 5 165.0699 0.32
166.026 C8H6O4+ 4 166.0261 -0.36
166.0778 C13H10+ 5 166.0777 0.7
169.0052 C8H6ClO2+ 8 169.0051 0.52
171.9923 C7H5ClO3+ 6 171.9922 0.52
181.0646 C2H16ClN3O2S+ 8 181.0646 -0.29
186.008 C8H7ClO3+ 9 186.0078 0.69
194.0726 C14H10O+ 9 194.0726 0.07
217.0416 C13H10ClO+ 7 217.0415 0.5
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0152 6688.3 9
51.0229 17490 23
53.0022 8565.8 11
53.0386 73745.7 100
55.0178 4558.9 6
55.0543 43033.9 58
63.0229 16373.9 22
65.0386 36890 50
74.015 4559.3 6
75.0229 55345.3 75
77.0385 25203.9 34
78.0464 22585.2 30
79.0178 13043.7 17
79.0542 14756.3 20
81.0335 19390.3 26
83.0856 19201.5 26
86.9997 61422.8 83
91.0543 217951.6 296
93.0336 6066.1 8
94.0413 14859.7 20
95.0492 239358.7 325
98.0361 2903.3 3
100.112 2764.2 3
102.0464 15358.3 20
103.0543 176529.2 240
104.0621 19871.6 27
105.0448 89169.7 121
105.07 34467 46
107.0492 26714 36
110.9997 38864.1 52
111.0441 28207.2 38
113.0153 81371.4 110
114.9946 6790.2 9
118.0651 3350.5 4
119.0493 25406.4 34
119.0731 2621.7 3
120.0569 5039.8 6
120.0808 7898.8 10
121.0647 9242.8 12
125.9868 733654.6 999
128.0025 6729.9 9
129.0102 191944.8 261
131.0604 7716 10
138.0231 10273.4 13
138.9955 47346.7 64
139.0058 361632.7 492
140.0027 2836.8 3
141.0102 31437 42
152.0621 10750 14
153.0699 8119.3 11
153.9817 5144.8 7
154.9895 6656.3 9
165.0699 35257.2 48
166.026 8997.9 12
166.0778 9890.2 13
169.0052 647760.7 882
171.9923 164918.3 224
181.0646 13486.9 18
186.008 4460.3 6
194.0726 2727.7 3
217.0416 4832.5 6
//
