ACCESSION: MSBNK-LCSB-LU121155
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 4591
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4588
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.825 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 12875626.20215
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: splash10-004i-3900000000-128839a2487f95cb8ec0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.2
63.9624 O2S- 1 63.9624 -0.07
64.9703 HO2S- 1 64.9703 0
65.9985 C3NO- 2 65.9985 -0.23
74.0036 C5N- 1 74.0036 0.22
77.9655 NO2S- 1 77.9655 0
78.9734 HNO2S- 1 78.9733 0.05
79.9574 O3S- 1 79.9574 -0.09
79.9812 H2NO2S- 1 79.9812 -0.26
80.9652 HO3S- 1 80.9652 -0.02
88.0192 C6H2N- 2 88.0193 -0.61
91.019 C6H3O- 3 91.0189 0.17
92.9891 CH3NO2S- 1 92.989 0.7
93.0346 C6H5O- 3 93.0346 0.4
93.9605 NO3S- 1 93.9604 0.18
103.9685 CN2O2S- 2 103.9686 -0.51
106.0424 C7H6O- 3 106.0424 -0.19
107.9761 CH2NO3S- 2 107.9761 0.05
108.0217 C6H4O2- 3 108.0217 0
111.0007 C6H4Cl- 3 111.0007 -0.23
116.0142 C7H2NO- 3 116.0142 -0.15
118.0662 C8H8N- 3 118.0662 -0.03
121.0293 C7H5O2- 3 121.0295 -1.72
123.0927 C7H11N2- 2 123.0928 -0.37
126.9956 C6H4ClO- 4 126.9956 -0.26
130.0535 C8H6N2- 3 130.0536 -0.9
132.0816 C9H10N- 5 132.0819 -2.13
138.0322 C7H6O3- 4 138.0322 -0.3
151.9908 C7H3ClNO- 5 151.9909 -0.29
154.0094 C7H6O2S- 4 154.0094 -0.15
169.0203 C7H7NO2S- 3 169.0203 0.15
170.0014 C7H5ClNO2- 7 170.0014 0.02
182.0013 C8H5ClNO2- 9 182.0014 -0.8
184.0436 C8H10NO2S- 5 184.0438 -0.7
185.9992 C7H6O4S- 6 185.9992 -0.09
194.0154 C8H6N2O2S- 8 194.0155 -0.58
201.0101 C7H7NO4S- 7 201.0101 0.07
207.0228 C9H7N2O2S- 9 207.0234 -2.87
224.05 C9H10N3O2S- 9 224.0499 0.48
225.0342 C9H9N2O3S- 10 225.0339 1.06
226.0052 C8H6N2O4S- 10 226.0054 -0.66
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
61.9706 73279.1 36
63.9624 502507 247
64.9703 51387.1 25
65.9985 7487.7 3
74.0036 46507.2 22
77.9655 23855.2 11
78.9734 326365.9 160
79.9574 5309.5 2
79.9812 56130 27
80.9652 51828.9 25
88.0192 5614.7 2
91.019 50817.9 25
92.9891 3245.6 1
93.0346 3456.2 1
93.9605 178451.6 88
103.9685 7356.5 3
106.0424 48574.9 23
107.9761 90353.7 44
108.0217 19058.8 9
111.0007 8926.1 4
116.0142 261893.7 129
118.0662 32473 16
121.0293 12097.3 5
123.0927 13278.5 6
126.9956 2025239 999
130.0535 9423.1 4
132.0816 13868.9 6
138.0322 6955 3
151.9908 434984.6 214
154.0094 275498.9 135
169.0203 100131.1 49
170.0014 279921.4 138
182.0013 3427.8 1
184.0436 3197.5 1
185.9992 85504.6 42
194.0154 69939.1 34
201.0101 28647.2 14
207.0228 4054.7 2
224.05 31599.8 15
225.0342 10559 5
226.0052 8561.4 4
//
