ACCESSION: MSBNK-LCSB-LU046701
RECORD_TITLE: Glipizide; LC-ESI-QFT; MS2; CE: 15; 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 8577
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8573
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.353 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 446.1857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3368224.6875
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$SPLASH: splash10-00di-0109000000-51e21d37f33f40090bac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0855 C6H11+ 1 83.0855 -0.25
  93.0451 C5H5N2+ 1 93.0447 4.38
  100.1121 C6H14N+ 2 100.1121 -0.13
  167.0164 C8H7O2S+ 2 167.0161 1.45
  286.0641 C14H12N3O2S+ 5 286.0645 -1.22
  304.075 C14H14N3O3S+ 7 304.075 -0.15
  321.1018 C14H17N4O3S+ 7 321.1016 0.52
  322.0857 C14H16N3O4S+ 5 322.0856 0.31
  347.081 C15H15N4O4S+ 5 347.0809 0.55
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0855 4539.5 4
  93.0451 2861.7 2
  100.1121 247061.3 257
  167.0164 3750.7 3
  286.0641 4561.9 4
  304.075 20813.7 21
  321.1018 960350.4 999
  322.0857 18236.3 18
  347.081 297324.5 309
//