ACCESSION: MSBNK-LCSB-LU046752
RECORD_TITLE: Glipizide; LC-ESI-QFT; MS2; CE: 30; 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 4267
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4265
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 6691770.251953
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$SPLASH: splash10-01b9-0609000000-ff5fc6fadea2ae6a9d73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.84
  64.9702 HO2S- 1 64.9703 -0.65
  78.9733 HNO2S- 1 78.9733 -0.71
  79.9814 H2NO2S- 1 79.9812 2.33
  80.9652 HO3S- 1 80.9652 0
  93.9604 NO3S- 1 93.9604 -0.1
  136.0516 C6H6N3O- 3 136.0516 -0.62
  154.0094 C7H6O2S- 2 154.0094 -0.03
  170.0281 C7H8NO2S- 2 170.0281 -0.01
  182.0281 C8H8NO2S- 2 182.0281 0.11
  196.0074 C8H6NO3S- 4 196.0074 0.05
  225.034 C9H9N2O3S- 5 225.0339 0.32
  255.1253 C14H15N4O- 5 255.1251 0.64
  319.0869 C14H15N4O3S- 7 319.087 -0.43
  345.0668 C15H13N4O4S- 5 345.0663 1.34
  444.1711 C21H26N5O4S- 1 444.1711 0.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  63.9624 11416.6 2
  64.9702 14280.8 3
  78.9733 56525.4 13
  79.9814 8368.6 2
  80.9652 5154.9 1
  93.9604 28239.4 6
  136.0516 22165.4 5
  154.0094 5704.6 1
  170.0281 2560511.2 632
  182.0281 72620.3 17
  196.0074 94462.6 23
  225.034 26356.2 6
  255.1253 7524 1
  319.0869 4041976.5 999
  345.0668 11463.6 2
  444.1711 172211.7 42
//