ACCESSION: MSBNK-LCSB-LU121154
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 4577
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4575
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.825 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 8333256.225098
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: splash10-00b9-1900000000-a70431de3025c3eff50b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.07
63.9624 O2S- 1 63.9624 -0.18
64.9703 HO2S- 1 64.9703 0
74.0036 C5N- 1 74.0036 0.33
77.9655 NO2S- 1 77.9655 -0.69
78.9734 HNO2S- 1 78.9733 0.14
79.9573 O3S- 1 79.9574 -0.19
79.9812 H2NO2S- 1 79.9812 0.5
80.9652 HO3S- 1 80.9652 0.27
91.019 C6H3O- 2 91.0189 0.67
92.989 CH3NO2S- 1 92.989 0.37
93.9605 NO3S- 1 93.9604 0.34
103.9688 CN2O2S- 1 103.9686 1.69
106.0425 C7H6O- 3 106.0424 0.38
107.9761 CH2NO3S- 2 107.9761 0.19
111.0006 C6H4Cl- 3 111.0007 -0.92
116.0142 C7H2NO- 3 116.0142 0.04
118.0662 C8H8N- 3 118.0662 0.16
121.0293 C7H5O2- 3 121.0295 -1.28
123.0928 C7H11N2- 3 123.0928 0.25
126.9956 C6H4ClO- 4 126.9956 -0.2
130.0536 C8H6N2- 3 130.0536 -0.55
132.0818 C9H10N- 4 132.0819 -0.28
138.0324 C7H6O3- 4 138.0322 0.92
151.9909 C7H3ClNO- 5 151.9909 -0.09
154.0094 C7H6O2S- 4 154.0094 -0.15
154.9905 C7H4ClO2- 5 154.9905 -0.39
169.0203 C7H7NO2S- 3 169.0203 -0.03
170.0014 C7H5ClNO2- 7 170.0014 0.02
182.0014 C8H5ClNO2- 9 182.0014 -0.13
182.0282 C8H8NO2S- 4 182.0281 0.26
184.0438 C8H10NO2S- 4 184.0438 -0.12
185.9992 C7H6O4S- 6 185.9992 -0.42
194.0155 C8H6N2O2S- 8 194.0155 -0.34
201.0102 C7H7NO4S- 7 201.0101 0.22
207.0234 C9H7N2O2S- 8 207.0234 0.15
224.0498 C9H10N3O2S- 10 224.0499 -0.4
225.034 C9H9N2O3S- 10 225.0339 0.18
226.0053 C8H6N2O4S- 10 226.0054 -0.39
250.0292 C10H8N3O3S- 9 250.0292 -0.04
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
61.9706 26228.5 10
63.9624 181752 73
64.9703 41476 16
74.0036 12715.3 5
77.9655 6749.9 2
78.9734 241381.6 97
79.9573 10992.3 4
79.9812 25271.7 10
80.9652 58847.2 23
91.019 17224.5 6
92.989 8075.1 3
93.9605 134322.7 54
103.9688 4181.8 1
106.0425 24951 10
107.9761 183396.6 73
111.0006 12257.6 4
116.0142 170864.8 68
118.0662 16129.5 6
121.0293 2678.8 1
123.0928 9306.9 3
126.9956 2483712 999
130.0536 6897.2 2
132.0818 30626 12
138.0324 3119.6 1
151.9909 554817.6 223
154.0094 292158.3 117
154.9905 3572.3 1
169.0203 87361.6 35
170.0014 1560143.4 627
182.0014 19030.3 7
182.0282 9285.3 3
184.0438 35220.3 14
185.9992 81846.1 32
194.0155 33197 13
201.0102 29748.9 11
207.0234 11029.8 4
224.0498 119435.6 48
225.034 50482.8 20
226.0053 8088.1 3
250.0292 2714.3 1
//
