ACCESSION: MSBNK-LCSB-LU121105
RECORD_TITLE: Glybenclamide; LC-ESI-QFT; MS2; CE: 75; 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 9286
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9285
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 7228882
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-1900000000-d1649f6fb144286d0389
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.83
51.023 C4H3+ 1 51.0229 0.6
53.0022 C3HO+ 2 53.0022 -0.37
53.0386 C4H5+ 1 53.0386 0.4
55.0179 C3H3O+ 2 55.0178 0.33
55.0543 C4H7+ 1 55.0542 0.59
63.0228 C5H3+ 1 63.0229 -1.4
65.0386 C5H5+ 1 65.0386 -0.21
74.0152 C6H2+ 1 74.0151 0.92
75.0229 C6H3+ 1 75.0229 -0.62
77.0386 C6H5+ 1 77.0386 0.47
78.0464 C6H6+ 1 78.0464 0.14
79.0177 C5H3O+ 2 79.0178 -1.53
79.0542 C6H7+ 1 79.0542 0
81.0334 C5H5O+ 2 81.0335 -1.36
83.0855 C6H11+ 1 83.0855 -0.35
86.9997 C4H4Cl+ 1 86.9996 0.79
91.0543 C7H7+ 1 91.0542 0.42
93.0334 C6H5O+ 3 93.0335 -1.01
94.0415 C6H6O+ 2 94.0413 2.02
95.0492 C6H7O+ 3 95.0491 0.19
98.0363 C5H6O2+ 3 98.0362 0.45
100.1121 C6H14N+ 2 100.1121 -0.24
102.0463 C8H6+ 2 102.0464 -1.11
103.0543 C8H7+ 2 103.0542 0.27
104.062 C8H8+ 2 104.0621 -0.21
105.0448 C6H5N2+ 2 105.0447 0.68
105.07 C8H9+ 2 105.0699 0.7
107.0491 C7H7O+ 3 107.0491 -0.29
110.9994 C6H4Cl+ 2 110.9996 -2.15
111.0441 C6H7O2+ 3 111.0441 0.23
113.0153 C6H6Cl+ 3 113.0153 0.06
114.9947 C5H4ClO+ 4 114.9945 1.21
118.0651 C8H8N+ 3 118.0651 0.01
119.0492 C8H7O+ 4 119.0491 0.47
119.0731 C8H9N+ 3 119.073 1.19
120.0571 C8H8O+ 4 120.057 1.39
120.0807 C8H10N+ 3 120.0808 -0.63
121.0648 C8H9O+ 4 121.0648 0.09
123.0076 C6H3O3+ 3 123.0077 -0.58
125.9867 C6H3ClO+ 4 125.9867 0.32
128.0022 C6H5ClO+ 5 128.0023 -0.77
129.0102 C6H6ClO+ 5 129.0102 -0.03
131.0605 C8H7N2+ 3 131.0604 1
134.0363 C8H6O2+ 5 134.0362 0.21
138.0232 C8H7Cl+ 5 138.0231 1.19
138.9955 C5H3N2OS+ 4 138.9961 -4.33
139.0058 C6H4ClN2+ 5 139.0058 0.15
140.0025 C7H5ClO+ 6 140.0023 0.95
141.0102 C7H6ClO+ 6 141.0102 0.1
152.0622 C12H8+ 4 152.0621 1.1
153.07 C12H9+ 5 153.0699 0.61
153.9816 C7H3ClO2+ 5 153.9816 -0.3
154.9898 C7H4ClO2+ 5 154.9894 2.08
165.07 C13H9+ 5 165.0699 0.97
166.026 C8H6O4+ 4 166.0261 -0.55
166.0777 C13H10+ 5 166.0777 0.25
166.9901 C8H4ClO2+ 6 166.9894 3.88
167.0858 C13H11+ 5 167.0855 1.63
167.9977 C8H5ClO2+ 8 167.9973 2.6
168.0934 C13H12+ 5 168.0934 0.55
169.0051 C8H6ClO2+ 8 169.0051 0.25
171.9922 C7H5ClO3+ 6 171.9922 -0.1
178.0775 C3H17ClN3OS+ 5 178.0775 0.03
179.0856 C14H11+ 5 179.0855 0.66
181.0646 C2H16ClN3O2S+ 8 181.0646 -0.29
186.0079 C8H7ClO3+ 9 186.0078 0.44
194.0725 C14H10O+ 9 194.0726 -0.41
208.0879 C4H19ClN3O2S+ 9 208.0881 -0.87
217.0418 C13H10ClO+ 8 217.0415 1.41
259.0524 C15H12ClO2+ 9 259.052 1.55
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0151 5813.1 3
51.023 10430.2 5
53.0022 2854 1
53.0386 56030 29
55.0179 5886.7 3
55.0543 46803.1 24
63.0228 5145.3 2
65.0386 16402.7 8
74.0152 3114.8 1
75.0229 18548.7 9
77.0386 13807.4 7
78.0464 9149.4 4
79.0177 5583.8 2
79.0542 10331.4 5
81.0334 9202.9 4
83.0855 39325.8 20
86.9997 45277.7 23
91.0543 174576.9 90
93.0334 4720.6 2
94.0415 11230.7 5
95.0492 175962.3 91
98.0363 3512.3 1
100.1121 4019.2 2
102.0463 8184.9 4
103.0543 241223.3 124
104.062 16392 8
105.0448 67968 35
105.07 56503.9 29
107.0491 44281.1 22
110.9994 18847.4 9
111.0441 13417.2 6
113.0153 133202.8 68
114.9947 4056.5 2
118.0651 3504.8 1
119.0492 89707.7 46
119.0731 4555.2 2
120.0571 6915.6 3
120.0807 12660.1 6
121.0648 24996.6 12
123.0076 3571.8 1
125.9867 387022.3 200
128.0022 6438.5 3
129.0102 149785.5 77
131.0605 36105.8 18
134.0363 8228.7 4
138.0232 15855.8 8
138.9955 35437.3 18
139.0058 284949 147
140.0025 2865.7 1
141.0102 64986.7 33
152.0622 6967.5 3
153.07 5424.2 2
153.9816 9096.9 4
154.9898 6125.6 3
165.07 27971.9 14
166.026 20799.3 10
166.0777 16478.7 8
166.9901 2940.1 1
167.0858 19531.4 10
167.9977 3424.1 1
168.0934 4886.1 2
169.0051 1929521.2 999
171.9922 152530.6 78
178.0775 4313.7 2
179.0856 5093.7 2
181.0646 14765.3 7
186.0079 4830.4 2
194.0725 3733.2 1
208.0879 3911.3 2
217.0418 16889.7 8
259.0524 2756 1
//
