ACCESSION: MSBNK-LCSB-LU098504
RECORD_TITLE: Piragliatin; LC-ESI-QFT; MS2; CE: 60; 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 7558
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7553
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 846880.25
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$SPLASH: splash10-0002-7910000000-eea6d6b2924cf95c7019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0183 C3H2N+ 1 52.0182 2.6
  55.0179 C3H3O+ 2 55.0178 1.15
  55.0542 C4H7+ 1 55.0542 0.3
  69.0447 C3H5N2+ 1 69.0447 0.33
  78.9848 CH3O2S+ 1 78.9848 -0.85
  83.0492 C5H7O+ 2 83.0491 0.36
  95.0492 C6H7O+ 3 95.0491 0.31
  96.0556 C4H6N3+ 3 96.0556 0.25
  97.0397 C4H5N2O+ 2 97.0396 0.56
  115.0543 C9H7+ 3 115.0542 0.39
  125.0154 C7H6Cl+ 3 125.0153 1.15
  128.0624 C10H8+ 3 128.0621 2.8
  129.0697 C10H9+ 3 129.0699 -0.98
  141.0102 C7H6ClO+ 6 141.0102 0.28
  141.0699 C11H9+ 4 141.0699 -0.04
  142.0778 C11H10+ 4 142.0777 0.62
  150.0232 C9H7Cl+ 5 150.0231 0.89
  153.07 C12H9+ 4 153.0699 0.71
  155.0605 C10H7N2+ 5 155.0604 0.79
  160.0871 C9H10N3+ 8 160.0869 1.18
  162.0231 C10H7Cl+ 5 162.0231 0.05
  163.0309 C10H8Cl+ 5 163.0309 0.07
  164.0388 C10H9Cl+ 5 164.0387 0.28
  165.0702 C13H9+ 4 165.0699 2.1
  166.0779 C13H10+ 5 166.0777 1.47
  167.0857 C13H11+ 5 167.0855 0.92
  168.0933 C13H12+ 5 168.0934 -0.16
  175.0309 C11H8Cl+ 5 175.0309 0.05
  176.0386 C11H9Cl+ 5 176.0387 -0.62
  177.0467 C11H10Cl+ 5 177.0466 0.6
  179.0259 C10H8ClO+ 7 179.0258 0.59
  185.0963 C13H13O+ 7 185.0961 0.87
  191.026 C11H8ClO+ 7 191.0258 0.75
  193.0418 C11H10ClO+ 7 193.0415 1.73
  194.0134 C10H7ClO2+ 8 194.0129 2.5
  201.0468 C13H10Cl+ 5 201.0466 0.98
  202.0546 C13H11Cl+ 5 202.0544 1.07
  202.993 C8H8ClO2S+ 4 202.9928 0.88
  203.0621 C13H12Cl+ 5 203.0622 -0.56
  212.039 C14H9Cl+ 6 212.0387 1.43
  241.0085 C11H10ClO2S+ 6 241.0085 0.35
  246.1022 C16H12N3+ 8 246.1026 -1.71
  255.0241 C12H12ClO2S+ 6 255.0241 -0.01
  291.0242 C15H12ClO2S+ 6 291.0241 0.4
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  52.0183 4272.2 14
  55.0179 17286.3 56
  55.0542 5270.5 17
  69.0447 10349.5 33
  78.9848 13543 44
  83.0492 26872.3 88
  95.0492 7163.9 23
  96.0556 304130.9 999
  97.0397 40683.9 133
  115.0543 4476.2 14
  125.0154 8815.2 28
  128.0624 3870.7 12
  129.0697 5025.3 16
  141.0102 133813.2 439
  141.0699 13270.5 43
  142.0778 5547.5 18
  150.0232 10801.5 35
  153.07 10322.9 33
  155.0605 2708.4 8
  160.0871 6158.6 20
  162.0231 55876.8 183
  163.0309 24948.1 81
  164.0388 7066.1 23
  165.0702 10056.1 33
  166.0779 6774.4 22
  167.0857 67873 222
  168.0933 20625.9 67
  175.0309 16408.9 53
  176.0386 15643.5 51
  177.0467 29144 95
  179.0259 9149.8 30
  185.0963 10269.4 33
  191.026 9545.6 31
  193.0418 5650.2 18
  194.0134 3593 11
  201.0468 4307.7 14
  202.0546 13981.6 45
  202.993 2564.9 8
  203.0621 4886.1 16
  212.039 5323.5 17
  241.0085 19399.2 63
  246.1022 4388.5 14
  255.0241 2645.4 8
  291.0242 13668.2 44
//