ACCESSION: MSBNK-LCSB-LU100404
RECORD_TITLE: PharmaGSID_48506; LC-ESI-QFT; MS2; CE: 60; 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 9273
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9271
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7521444.21875
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: splash10-0002-8900000000-973d956157578b4fbce5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.4
53.0022 C3HO+ 2 53.0022 0.18
55.0542 C4H7+ 1 55.0542 -0.32
62.9899 CH3OS+ 1 62.9899 -0.34
65.0386 C5H5+ 1 65.0386 0.12
67.0541 C5H7+ 1 67.0542 -1.92
69.0447 C3H5N2+ 1 69.0447 -0.99
69.0698 C5H9+ 1 69.0699 -1.29
78.9848 CH3O2S+ 1 78.9848 -0.94
79.0289 C4H3N2+ 1 79.0291 -1.87
79.0541 C6H7+ 1 79.0542 -1.56
80.062 C6H8+ 1 80.0621 -1.25
81.0698 C6H9+ 1 81.0699 -0.7
91.0541 C7H7+ 1 91.0542 -1.06
93.0698 C7H9+ 1 93.0699 -0.9
95.0486 C6H7O+ 3 95.0491 -5.63
95.0855 C7H11+ 1 95.0855 -0.59
96.0556 C4H6N3+ 3 96.0556 -0.63
97.0396 C4H5N2O+ 2 97.0396 -0.61
103.0544 C8H7+ 2 103.0542 1.22
105.0334 C7H5O+ 3 105.0335 -1.11
105.0697 C8H9+ 2 105.0699 -1.48
111.0553 C5H7N2O+ 2 111.0553 0.19
115.0542 C9H7+ 3 115.0542 -0.34
117.0699 C9H9+ 3 117.0699 -0.13
119.0491 C8H7O+ 4 119.0491 -0.63
123.0427 C5H5N3O+ 2 123.0427 -0.41
125.0151 C7H6Cl+ 4 125.0153 -0.87
127.0309 C7H8Cl+ 4 127.0309 0.16
128.062 C10H8+ 3 128.0621 -0.77
129.0698 C10H9+ 3 129.0699 -0.75
137.015 C8H6Cl+ 5 137.0153 -1.96
138.023 C8H7Cl+ 5 138.0231 -0.27
139.0309 C8H8Cl+ 5 139.0309 0.08
141.0101 C7H6ClO+ 4 141.0102 -0.69
143.0855 C11H11+ 5 143.0855 -0.43
145.0646 C10H9O+ 6 145.0648 -1.58
149.0153 C9H6Cl+ 5 149.0153 0.16
150.023 C9H7Cl+ 5 150.0231 -0.33
151.0311 C9H8Cl+ 5 151.0309 1.42
155.0257 C8H8ClO+ 6 155.0258 -0.53
155.0601 C10H7N2+ 5 155.0604 -1.48
162.023 C10H7Cl+ 5 162.0231 -0.32
163.0308 C10H8Cl+ 5 163.0309 -0.49
164.0386 C10H9Cl+ 5 164.0387 -0.74
165.0465 C10H10Cl+ 5 165.0466 -0.35
169.076 C11H9N2+ 5 169.076 -0.38
169.101 C2H20ClN3OS+ 5 169.101 -0.07
170.109 C13H14+ 5 170.109 -0.22
171.1167 C2H22ClN3OS+ 4 171.1167 0.31
176.0385 C11H9Cl+ 5 176.0387 -1.41
177.0465 C11H10Cl+ 5 177.0466 -0.52
178.0542 C11H11Cl+ 5 178.0544 -0.76
191.062 C12H12Cl+ 5 191.0622 -0.89
202.9927 C8H8ClO2S+ 4 202.9928 -0.7
205.0778 C13H14Cl+ 5 205.0779 -0.13
206.0856 C13H15Cl+ 5 206.0857 -0.39
217.0084 C9H10ClO2S+ 5 217.0085 -0.35
229.0085 C10H10ClO2S+ 5 229.0085 0.32
231.0238 C10H12ClO2S+ 6 231.0241 -1.35
285.0715 C14H18ClO2S+ 4 285.0711 1.5
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
52.0182 49071.1 12
53.0022 7904 1
55.0542 31023.5 7
62.9899 5286.6 1
65.0386 4963.3 1
67.0541 30231.5 7
69.0447 70945.6 17
69.0698 165724.4 40
78.9848 174295 42
79.0289 10264.3 2
79.0541 21090.2 5
80.062 7223.3 1
81.0698 115471.5 28
91.0541 32807.3 8
93.0698 5768.3 1
95.0486 4919.1 1
95.0855 22323.9 5
96.0556 4082216.5 999
97.0396 467583.9 114
103.0544 13729.9 3
105.0334 6421 1
105.0697 4687.8 1
111.0553 8525.8 2
115.0542 69528.9 17
117.0699 25843.2 6
119.0491 6077.3 1
123.0427 5101.8 1
125.0151 30274.3 7
127.0309 5849 1
128.062 79635.4 19
129.0698 369018.2 90
137.015 6277.4 1
138.023 206299.1 50
139.0309 27282.2 6
141.0101 551271.9 134
143.0855 110419.9 27
145.0646 22323.4 5
149.0153 28108.7 6
150.023 203480.7 49
151.0311 25034.7 6
155.0257 141463.7 34
155.0601 22816.3 5
162.023 49076.8 12
163.0308 1159793.9 283
164.0386 534040.1 130
165.0465 5950.6 1
169.076 7425.2 1
169.101 7344.3 1
170.109 11384.3 2
171.1167 636668.8 155
176.0385 4919.5 1
177.0465 1076815.9 263
178.0542 74804.2 18
191.062 73639.6 18
202.9927 88620 21
205.0778 23631.6 5
206.0856 173557.9 42
217.0084 101039.9 24
229.0085 5290.3 1
231.0238 5598.7 1
285.0715 4656.2 1
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