ACCESSION: MSBNK-LCSB-LU098553
RECORD_TITLE: Piragliatin; 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 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 3421
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3419
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 2857392.910156
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$SPLASH: splash10-0a4i-5920000000-bff209f5e884f90a2b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.37
  78.9859 CH3O2S- 1 78.9859 -0.11
  81.0346 C5H5O- 2 81.0346 0.09
  94.0411 C4H4N3- 3 94.0411 0.2
  95.0502 C6H7O- 3 95.0502 -0.24
  109.0658 C7H9O- 3 109.0659 -0.77
  117.0708 C9H9- 3 117.071 -1.42
  131.0867 C10H11- 2 131.0866 0.41
  157.1022 C12H13- 3 157.1023 -0.31
  199.1129 C14H15O- 5 199.1128 0.45
  200.9783 C8H6ClO2S- 4 200.9783 0.47
  202.9937 C8H8ClO2S- 4 202.9939 -0.79
  217.0095 C9H10ClO2S- 5 217.0096 -0.05
  263.0743 C14H15O3S- 7 263.0747 -1.71
  299.0512 C14H16ClO3S- 7 299.0514 -0.84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9624 70081.9 362
  78.9859 8011.9 41
  81.0346 24910.6 128
  94.0411 47145.1 243
  95.0502 9901.4 51
  109.0658 6959.3 35
  117.0708 5071.3 26
  131.0867 20693.2 106
  157.1022 193297 999
  199.1129 38196 197
  200.9783 8741.8 45
  202.9937 8923.3 46
  217.0095 3204.6 16
  263.0743 15481.9 80
  299.0512 34925.8 180
//