ACCESSION: MSBNK-LCSB-LU100455
RECORD_TITLE: PharmaGSID_48506; 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 1004
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 4388
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4386
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: PharmaGSID_48506
CH$NAME: (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrazin-2-ylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₂ClN₃O₃S
CH$EXACT_MASS: 407.1070
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1Cl)[C@@H](CC1CCCC1)C(=O)NC1=NC=CN=C1
CH$IUPAC: InChI=1S/C19H22ClN3O3S/c1-27(25,26)17-7-6-14(11-16(17)20)15(10-13-4-2-3-5-13)19(24)23-18-12-21-8-9-22-18/h6-9,11-13,15H,2-5,10H2,1H3,(H,22,23,24)/t15-/m1/s1
CH$LINK: PUBCHEM CID:59086459
CH$LINK: INCHIKEY QULLOTSYPAOTIW-OAHLLOKOSA-N
CH$LINK: CHEMSPIDER 28643869

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.888 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 406.0997
MS$FOCUSED_ION: PRECURSOR_M/Z 406.0998
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22419245.55273
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$SPLASH: splash10-03di-9000000000-d0d7cc7244181a5c3418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.31
  67.0302 C3H3N2- 1 67.0302 -0.05
  78.986 CH3O2S- 1 78.9859 0.37
  94.0411 C4H4N3- 3 94.0411 0.04
  137.0166 C8H6Cl- 4 137.0164 1.7
  158.0738 C11H10O- 8 158.0737 0.34
  185.1335 C14H17- 2 185.1336 -0.18
  200.9777 C8H6ClO2S- 5 200.9783 -2.65
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.9624 814060.1 999
  67.0302 18809.1 23
  78.986 112135.6 137
  94.0411 184240.7 226
  137.0166 2740 3
  158.0738 3989 4
  185.1335 50995.4 62
  200.9777 5074.4 6
//