ACCESSION: MSBNK-LCSB-LU098552
RECORD_TITLE: Piragliatin; 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 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 3430
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3428
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 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 14.467 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 420.079
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2736190.717285
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$SPLASH: splash10-0002-1190000000-dea34cf7eb88e438eabd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.11
  78.986 CH3O2S- 1 78.9859 0.95
  81.0347 C5H5O- 2 81.0346 0.94
  94.0411 C4H4N3- 3 94.0411 0.12
  95.0502 C6H7O- 3 95.0502 -0.32
  109.0658 C7H9O- 3 109.0659 -0.56
  157.1023 C12H13- 3 157.1023 0.07
  199.113 C14H15O- 5 199.1128 0.68
  202.9938 C8H8ClO2S- 4 202.9939 -0.27
  217.0097 C9H10ClO2S- 6 217.0096 0.58
  263.0747 C14H15O3S- 7 263.0747 0.03
  299.0514 C14H16ClO3S- 6 299.0514 -0.02
  325.03 C15H14ClO4S- 8 325.0307 -2.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9625 22575.8 36
  78.986 5683.8 9
  81.0347 19581.4 31
  94.0411 31561.5 50
  95.0502 5079.7 8
  109.0658 7364 11
  157.1023 65066 104
  199.113 46663.3 74
  202.9938 7141 11
  217.0097 7684 12
  263.0747 55795.5 89
  299.0514 624769.4 999
  325.03 10410.8 16
//