ACCESSION: MSBNK-LCSB-LU100403
RECORD_TITLE: PharmaGSID_48506; 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 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 9287
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9284
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 POSITIVE
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 17.918 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 408.1143
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9055799.125
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$SPLASH: splash10-0002-9520000000-9be3f9a50d64eb97ca8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0183 C3H2N+ 1 52.0182 1.5
  55.0543 C4H7+ 1 55.0542 0.51
  67.0542 C5H7+ 1 67.0542 -0.33
  69.0446 C3H5N2+ 1 69.0447 -1.1
  69.0698 C5H9+ 1 69.0699 -0.96
  78.9848 CH3O2S+ 1 78.9848 -0.65
  79.054 C6H7+ 1 79.0542 -2.81
  81.0699 C6H9+ 1 81.0699 -0.32
  95.0856 C7H11+ 1 95.0855 1.18
  96.0556 C4H6N3+ 3 96.0556 -0.31
  97.0396 C4H5N2O+ 2 97.0396 -0.22
  115.0545 C9H7+ 3 115.0542 2.52
  123.0426 C5H5N3O+ 2 123.0427 -1.28
  125.0152 C7H6Cl+ 4 125.0153 -0.44
  128.0621 C10H8+ 3 128.0621 0.3
  129.0698 C10H9+ 3 129.0699 -0.51
  138.023 C8H7Cl+ 5 138.0231 -0.27
  139.0309 C8H8Cl+ 5 139.0309 -0.25
  141.0101 C7H6ClO+ 5 141.0102 -0.15
  149.0152 C9H6Cl+ 5 149.0153 -0.46
  150.0231 C9H7Cl+ 5 150.0231 -0.12
  151.031 C9H8Cl+ 5 151.0309 0.51
  155.0258 C8H8ClO+ 6 155.0258 0.06
  162.0232 C10H7Cl+ 5 162.0231 0.52
  163.0309 C10H8Cl+ 5 163.0309 -0.11
  164.0387 C10H9Cl+ 5 164.0387 -0.28
  169.1014 C13H13+ 5 169.1012 1.57
  170.1091 C13H14+ 5 170.109 0.41
  171.1168 C13H15+ 4 171.1168 -0.29
  177.0465 C11H10Cl+ 5 177.0466 -0.09
  178.0543 C11H11Cl+ 5 178.0544 -0.33
  191.0622 C12H12Cl+ 5 191.0622 0.06
  202.9928 C8H8ClO2S+ 4 202.9928 -0.02
  205.0779 C13H14Cl+ 5 205.0779 0.24
  206.0857 C13H15Cl+ 5 206.0857 0.12
  216.0702 C14H13Cl+ 6 216.07 0.67
  217.0084 C9H10ClO2S+ 5 217.0085 -0.28
  229.0085 C10H10ClO2S+ 6 229.0085 0.25
  243.0242 C11H12ClO2S+ 5 243.0241 0.4
  285.0711 C14H18ClO2S+ 4 285.0711 0.11
  310.0418 C13H13ClN3O2S+ 8 310.0412 2.06
  317.0968 C15H22ClO3S+ 8 317.0973 -1.41
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  52.0183 24996.3 4
  55.0543 15285.8 2
  67.0542 10968.9 2
  69.0446 31346.9 6
  69.0698 136695.2 26
  78.9848 101447.1 19
  79.054 12276.6 2
  81.0699 93330.1 18
  95.0856 21293.6 4
  96.0556 5125593 999
  97.0396 227268.9 44
  115.0545 8986.5 1
  123.0426 7579.9 1
  125.0152 16327.5 3
  128.0621 9820.4 1
  129.0698 54996.8 10
  138.023 50685.5 9
  139.0309 21262.8 4
  141.0101 207228.3 40
  149.0152 24994.4 4
  150.0231 119136 23
  151.031 16456.9 3
  155.0258 87273.9 17
  162.0232 56312.3 10
  163.0309 755908.6 147
  164.0387 480469.9 93
  169.1014 5795.8 1
  170.1091 13937.2 2
  171.1168 805135.4 156
  177.0465 615282.9 119
  178.0543 64908.4 12
  191.0622 53803.2 10
  202.9928 100092.7 19
  205.0779 161540.9 31
  206.0857 1120494.8 218
  216.0702 8198.7 1
  217.0084 239264.9 46
  229.0085 10822.8 2
  243.0242 7509.8 1
  285.0711 138285.2 26
  310.0418 16228.3 3
  317.0968 5237.3 1
//