ACCESSION: MSBNK-LCSB-LU098501
RECORD_TITLE: Piragliatin; 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 985
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7590
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7586
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Piragliatin
CH$NAME: (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-pyrazin-2-ylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀ClN₃O₄S
CH$EXACT_MASS: 421.0863
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1Cl)[C@@H](C[C@H]1CCC(=O)C1)C(=O)NC1=NC=CN=C1
CH$IUPAC: InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1
CH$LINK: CAS 625114-41-2
CH$LINK: KEGG D08970
CH$LINK: PUBCHEM CID:10432339
CH$LINK: INCHIKEY XEANIURBPHCHMG-SWLSCSKDSA-N
CH$LINK: CHEMSPIDER 8607766

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 14.557 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 422.0936
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 481543.90625
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$SPLASH: splash10-0fk9-2000900000-671c51a9d935e298497a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0556 C4H6N3+ 3 96.0556 -0.31
  203.0622 C13H12Cl+ 5 203.0622 -0.26
  281.0404 C14H14ClO2S+ 5 281.0398 2.22
  299.0498 C14H16ClO3S+ 7 299.0503 -1.82
  327.0452 C15H16ClO4S+ 7 327.0452 -0.21
  404.0832 C19H19ClN3O3S+ 1 404.083 0.45
  422.0938 C19H21ClN3O4S+ 1 422.0936 0.51
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  96.0556 136967.8 354
  203.0622 4111.2 10
  281.0404 3836 9
  299.0498 9287.4 24
  327.0452 2402.8 6
  404.0832 203353 526
  422.0938 385737.7 999
//