ACCESSION: MSBNK-LCSB-LU046755
RECORD_TITLE: Glipizide; 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 467
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4287
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4286
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Glipizide
CH$NAME: N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27N5O4S
CH$EXACT_MASS: 445.1784
CH$SMILES: CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
CH$IUPAC: InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
CH$LINK: CAS
29094-66-4
CH$LINK: CHEBI
5384
CH$LINK: KEGG
D00335
CH$LINK: PUBCHEM
CID:3478
CH$LINK: INCHIKEY
ZJJXGWJIGJFDTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3359
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.333 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 202.9785
MS$FOCUSED_ION: PRECURSOR_M/Z 444.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7658979.732422
MS$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$SPLASH: splash10-004l-9200000000-a37a69eac672ffcf2ad7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.06
63.9625 O2S- 1 63.9624 0.17
64.9703 HO2S- 1 64.9703 0.17
77.9656 NO2S- 1 77.9655 0.97
78.9734 HNO2S- 1 78.9733 0.35
79.9812 H2NO2S- 1 79.9812 0.13
80.9652 HO3S- 1 80.9652 0.1
93.0459 C5H5N2- 1 93.0458 0.41
93.9605 NO3S- 1 93.9604 0.22
106.0424 C7H6O- 2 106.0424 0.25
108.0217 C6H4O2- 2 108.0217 0.17
109.0404 C5H5N2O- 2 109.0407 -2.63
118.0412 C6H4N3- 3 118.0411 0.68
118.0663 C8H8N- 3 118.0662 0.56
121.0296 C7H5O2- 2 121.0295 1.08
135.0927 C8H11N2- 3 135.0928 -0.28
136.0517 C6H6N3O- 3 136.0516 0.17
138.0323 C7H6O3- 3 138.0322 0.5
154.0094 C7H6O2S- 2 154.0094 0.17
169.0204 C7H7NO2S- 2 169.0203 0.33
170.0282 C7H8NO2S- 2 170.0281 0.17
182.0283 C8H8NO2S- 2 182.0281 0.7
185.9992 C7H6O4S- 5 185.9992 0.09
201.0102 C7H7NO4S- 5 201.0101 0.24
225.0341 C9H9N2O3S- 5 225.0339 0.52
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
61.9706 188794.5 108
63.9625 427519 245
64.9703 84480.6 48
77.9656 52768 30
78.9734 1736512.8 999
79.9812 144626 83
80.9652 140609.7 80
93.0459 113494.4 65
93.9605 1026606.6 590
106.0424 40628 23
108.0217 14860.8 8
109.0404 2942.7 1
118.0412 8879.2 5
118.0663 68163.5 39
121.0296 10624.6 6
135.0927 4493.1 2
136.0517 49115.1 28
138.0323 8705 5
154.0094 381202.8 219
169.0204 60734.1 34
170.0282 109221.5 62
182.0283 10085.7 5
185.9992 114252.3 65
201.0102 17538.7 10
225.0341 17034.6 9
//
