ACCESSION: MSBNK-LCSB-LU100402
RECORD_TITLE: PharmaGSID_48506; 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 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 9304
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9303
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 6997673.875
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: splash10-0002-9030100000-e611ee326fcf81a967fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -0.84
69.0446 C3H5N2+ 1 69.0447 -2.21
69.0698 C5H9+ 1 69.0699 -1.4
78.9847 CH3O2S+ 1 78.9848 -1.23
81.0698 C6H9+ 1 81.0699 -0.42
96.0555 C4H6N3+ 3 96.0556 -0.79
97.0396 C4H5N2O+ 2 97.0396 -0.85
123.0426 C5H5N3O+ 2 123.0427 -0.53
139.031 C8H8Cl+ 5 139.0309 0.84
141.0102 C7H6ClO+ 5 141.0102 0.5
149.0153 C9H6Cl+ 5 149.0153 0.16
150.0232 C9H7Cl+ 5 150.0231 0.89
162.023 C10H7Cl+ 5 162.0231 -0.42
163.0308 C10H8Cl+ 5 163.0309 -0.86
164.0386 C10H9Cl+ 5 164.0387 -0.84
171.1167 C2H22ClN3OS+ 4 171.1167 0.31
177.0463 C11H10Cl+ 5 177.0466 -1.47
178.0542 C11H11Cl+ 5 178.0544 -1.27
191.0621 C12H12Cl+ 5 191.0622 -0.58
202.9931 C8H8ClO2S+ 4 202.9928 1.41
205.0778 C13H14Cl+ 5 205.0779 -0.2
206.0856 C13H15Cl+ 5 206.0857 -0.32
216.0699 C14H13Cl+ 5 216.07 -0.68
217.0083 C9H10ClO2S+ 5 217.0085 -0.49
229.0087 C10H10ClO2S+ 5 229.0085 1.25
285.0709 C14H18ClO2S+ 4 285.0711 -0.42
310.041 C13H13ClN3O2S+ 8 310.0412 -0.5
317.0969 C15H22ClO3S+ 7 317.0973 -1.03
390.1035 C19H21ClN3O2S+ 1 390.1038 -0.55
408.1143 C19H23ClN3O3S+ 1 408.1143 0.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
52.0181 6900.4 1
69.0446 11158.1 1
69.0698 32007.7 5
78.9847 19809.2 3
81.0698 85831.9 13
96.0555 6319136 999
97.0396 97610.5 15
123.0426 8661.3 1
139.031 9684.4 1
141.0102 6687.6 1
149.0153 9401.6 1
150.0232 13026.8 2
162.023 6577.8 1
163.0308 117371.1 18
164.0386 93804.9 14
171.1167 135807.9 21
177.0463 51377.6 8
178.0542 9262.8 1
191.0621 8189.9 1
202.9931 23025.3 3
205.0778 362861.9 57
206.0856 1280769.4 202
216.0699 10440.5 1
217.0083 101351.2 16
229.0087 9235 1
285.0709 557915.8 88
310.041 40292 6
317.0969 18538.4 2
390.1035 99560.5 15
408.1143 1186059.6 187
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