ACCESSION: MSBNK-LCSB-LU098505
RECORD_TITLE: Piragliatin; LC-ESI-QFT; MS2; CE: 75; 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 7552
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7548
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 654822
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: splash10-0005-7900000000-6de8bd74834d5de68efd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.36
55.0179 C3H3O+ 2 55.0178 1.5
55.0543 C4H7+ 1 55.0542 0.86
69.0447 C3H5N2+ 1 69.0447 -0.22
78.9848 CH3O2S+ 1 78.9848 -0.17
83.0491 C5H7O+ 2 83.0491 -0.01
95.0493 C6H7O+ 2 95.0491 1.27
96.0556 C4H6N3+ 3 96.0556 0.25
97.0397 C4H5N2O+ 2 97.0396 0.56
115.0543 C9H7+ 3 115.0542 0.39
125.0154 C7H6Cl+ 3 125.0153 1.45
128.062 C10H8+ 3 128.0621 -0.18
129.07 C10H9+ 3 129.0699 0.67
141.0102 C7H6ClO+ 6 141.0102 0.17
141.0699 C11H9+ 4 141.0699 -0.15
142.0777 C11H10+ 4 142.0777 -0.24
150.0231 C9H7Cl+ 5 150.0231 0.28
153.0699 C12H9+ 5 153.0699 0.01
155.0603 C10H7N2+ 5 155.0604 -0.79
160.0871 C9H10N3+ 8 160.0869 0.79
162.0231 C10H7Cl+ 5 162.0231 0.34
163.031 C10H8Cl+ 5 163.0309 0.54
164.0388 C10H9Cl+ 5 164.0387 0.28
165.07 C13H9+ 5 165.0699 0.81
166.0778 C13H10+ 5 166.0777 0.73
167.0857 C13H11+ 5 167.0855 0.74
168.0933 C13H12+ 5 168.0934 -0.43
175.0309 C11H8Cl+ 5 175.0309 -0.03
176.0388 C11H9Cl+ 5 176.0387 0.42
177.0466 C11H10Cl+ 5 177.0466 0.17
179.0259 C10H8ClO+ 7 179.0258 0.5
191.0257 C11H8ClO+ 7 191.0258 -0.37
193.0421 C11H10ClO+ 8 193.0415 3.39
194.0133 C10H7ClO2+ 7 194.0129 2.19
201.0463 C13H10Cl+ 5 201.0466 -1.45
202.9931 C8H8ClO2S+ 5 202.9928 1.64
212.0388 C14H9Cl+ 5 212.0387 0.13
241.0082 C11H10ClO2S+ 6 241.0085 -1.04
246.1025 C16H12N3+ 9 246.1026 -0.28
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
52.0182 15301.4 50
55.0179 19529.8 65
55.0543 11756.6 39
69.0447 20328.6 67
78.9848 10496.4 34
83.0491 35419.9 118
95.0493 11865.2 39
96.0556 299775.6 999
97.0397 91899.6 306
115.0543 20787.1 69
125.0154 11380.6 37
128.062 17994.9 59
129.07 20577.3 68
141.0102 177792.7 592
141.0699 32546.9 108
142.0777 20610.2 68
150.0231 9375.1 31
153.0699 22435.9 74
155.0603 3772.6 12
160.0871 2793.5 9
162.0231 77657.5 258
163.031 26986.1 89
164.0388 4262.1 14
165.07 20484.1 68
166.0778 8179.2 27
167.0857 72855.3 242
168.0933 14517 48
175.0309 20631.7 68
176.0388 9907.3 33
177.0466 24693.9 82
179.0259 8198.2 27
191.0257 7527 25
193.0421 2947.9 9
194.0133 8807.4 29
201.0463 2569.6 8
202.9931 2581.4 8
212.0388 6595.3 21
241.0082 6763.4 22
246.1025 5310.1 17
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