ACCESSION: MSBNK-LCSB-LU098502
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 7580
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7576
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.557 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 1471380.03125
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: splash10-0f6t-9150500000-67145847ce8f2364b4ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 2 55.0178 0.39
78.9848 CH3O2S+ 1 78.9848 -0.46
83.049 C5H7O+ 2 83.0491 -1.11
95.0494 C6H7O+ 2 95.0491 2.39
96.0556 C4H6N3+ 3 96.0556 -0.07
97.0395 C4H5N2O+ 2 97.0396 -1.48
141.0103 C7H6ClO+ 6 141.0102 0.61
162.023 C10H7Cl+ 5 162.0231 -0.23
163.0309 C10H8Cl+ 5 163.0309 0.07
167.0859 C13H11+ 4 167.0855 2.2
168.0936 C13H12+ 5 168.0934 1.75
175.031 C11H8Cl+ 5 175.0309 0.32
176.0388 C11H9Cl+ 5 176.0387 0.5
177.0466 C11H10Cl+ 5 177.0466 0.34
185.0962 C13H13O+ 7 185.0961 0.71
201.0469 C13H10Cl+ 6 201.0466 1.81
202.0543 C13H11Cl+ 5 202.0544 -0.28
202.9932 C8H8ClO2S+ 5 202.9928 1.79
203.0623 C13H12Cl+ 5 203.0622 0.27
241.0086 C11H10ClO2S+ 6 241.0085 0.6
255.024 C12H12ClO2S+ 6 255.0241 -0.25
281.0398 C14H14ClO2S+ 6 281.0398 0.16
291.0239 C15H12ClO2S+ 6 291.0241 -0.55
299.0503 C14H16ClO3S+ 6 299.0503 -0.09
327.0449 C15H16ClO4S+ 8 327.0452 -1.14
404.0833 C19H19ClN3O3S+ 1 404.083 0.82
422.0946 C19H21ClN3O4S+ 1 422.0936 2.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0179 8976.8 16
78.9848 8501.5 15
83.049 12775.7 23
95.0494 3573 6
96.0556 552586.9 999
97.0395 4631.9 8
141.0103 13494 24
162.023 19448 35
163.0309 5725.2 10
167.0859 10080.6 18
168.0936 15348.5 27
175.031 8093.6 14
176.0388 3752.9 6
177.0466 14323.9 25
185.0962 5573.2 10
201.0469 2984.3 5
202.0543 41844.1 75
202.9932 12555.9 22
203.0623 66810.6 120
241.0086 58457.5 105
255.024 20237.2 36
281.0398 62627.9 113
291.0239 24569.3 44
299.0503 52870.9 95
327.0449 16133.8 29
404.0833 353407.5 638
422.0946 11214.4 20
//
