ACCESSION: MSBNK-LCSB-LU046753
RECORD_TITLE: Glipizide; LC-ESI-QFT; MS2; CE: 45; 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 4272
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4269
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 5936526.158203
MS$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$SPLASH: splash10-00di-3900000000-5bc38fd5059f00975e17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9705 NOS- 1 61.9706 -1.17
63.9624 O2S- 1 63.9624 -0.06
64.9703 HO2S- 1 64.9703 0.41
77.9654 NO2S- 1 77.9655 -1.37
78.9734 HNO2S- 1 78.9733 0.06
79.9573 O3S- 1 79.9574 -0.56
79.9812 H2NO2S- 1 79.9812 0.8
80.9652 HO3S- 1 80.9652 0.1
93.0459 C5H5N2- 1 93.0458 0.74
93.9605 NO3S- 1 93.9604 0.14
118.0663 C8H8N- 3 118.0662 0.63
136.0516 C6H6N3O- 3 136.0516 -0.17
152.0175 C7H6NOS- 2 152.0176 -0.2
154.0094 C7H6O2S- 2 154.0094 -0.22
169.0205 C7H7NO2S- 2 169.0203 1.06
170.0281 C7H8NO2S- 2 170.0281 -0.01
182.0282 C8H8NO2S- 2 182.0281 0.36
185.9993 C7H6O4S- 5 185.9992 0.34
196.0073 C8H6NO3S- 4 196.0074 -0.65
199.0545 C8H11N2O2S- 3 199.0547 -0.78
225.0338 C9H9N2O3S- 6 225.0339 -0.43
255.1247 C14H15N4O- 5 255.1251 -1.81
319.087 C14H15N4O3S- 7 319.087 -0.15
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
61.9705 14825.9 3
63.9624 86852.4 22
64.9703 118585.8 30
77.9654 6810.1 1
78.9734 884353.1 229
79.9573 11014.5 2
79.9812 24317.9 6
80.9652 67328.6 17
93.0459 20931.2 5
93.9605 514427.2 133
118.0663 19439.2 5
136.0516 94125.2 24
152.0175 14982 3
154.0094 72150.1 18
169.0205 12642.7 3
170.0281 3843810 999
182.0282 104004 27
185.9993 16223.1 4
196.0073 16767.3 4
199.0545 17898.5 4
225.0338 65834.4 17
255.1247 15301.4 3
319.087 298356.7 77
//
