ACCESSION: MSBNK-LCSB-LU100406
RECORD_TITLE: PharmaGSID_48506; LC-ESI-QFT; MS2; CE: 90; 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 9274
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9269
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8505405.109375
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: splash10-002b-6900000000-b67a43f0f36212dfaf23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0104 C3HN+ 1 51.0104 0.6
51.0231 C4H3+ 1 51.0229 2.64
52.0182 C3H2N+ 1 52.0182 1.21
53.0023 C3HO+ 2 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.02
55.0543 C4H7+ 1 55.0542 0.58
62.9899 CH3OS+ 1 62.9899 -0.03
63.0229 C5H3+ 1 63.0229 -0.91
65.0386 C5H5+ 1 65.0386 -0.24
67.0542 C5H7+ 1 67.0542 -0.79
69.0447 C3H5N2+ 1 69.0447 -0.55
69.0698 C5H9+ 1 69.0699 -0.85
74.0963 C4H12N+ 1 74.0964 -1.47
77.0385 C6H5+ 1 77.0386 -1.28
78.0463 C6H6+ 1 78.0464 -1.05
78.9848 CH3O2S+ 1 78.9848 -0.27
79.029 C4H3N2+ 1 79.0291 -0.42
79.0542 C6H7+ 1 79.0542 -0.4
80.062 C6H8+ 1 80.0621 -1.25
81.0699 C6H9+ 1 81.0699 -0.13
89.0385 C7H5+ 1 89.0386 -0.63
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.17
95.0492 C6H7O+ 3 95.0491 0.55
95.0855 C7H11+ 1 95.0855 -0.35
96.0556 C4H6N3+ 3 96.0556 0.01
97.0396 C4H5N2O+ 2 97.0396 0.09
100.0074 C5H5Cl+ 2 100.0074 0
102.0463 C8H6+ 2 102.0464 -0.6
103.0542 C8H7+ 2 103.0542 -0.04
105.0335 C7H5O+ 3 105.0335 0.2
105.0447 C6H5N2+ 2 105.0447 -0.34
105.0699 C8H9+ 2 105.0699 -0.17
107.0491 C7H7O+ 3 107.0491 -0.51
109.0649 C7H9O+ 3 109.0648 0.83
111.0552 C5H7N2O+ 2 111.0553 -0.63
112.0075 C6H5Cl+ 3 112.0074 0.55
113.0152 C6H6Cl+ 3 113.0153 -0.76
115.0542 C9H7+ 3 115.0542 0.06
116.0621 C9H8+ 3 116.0621 0.23
117.0699 C9H9+ 3 117.0699 0
119.0492 C8H7O+ 4 119.0491 0.33
120.0569 C8H8O+ 4 120.057 -0.72
124.0074 C7H5Cl+ 4 124.0074 -0.11
125.0153 C7H6Cl+ 4 125.0153 0.11
127.0308 C7H8Cl+ 4 127.0309 -0.62
127.0542 C10H7+ 3 127.0542 -0.2
128.062 C10H8+ 3 128.0621 -0.06
129.0698 C10H9+ 3 129.0699 -0.27
131.049 C9H7O+ 5 131.0491 -0.75
137.0155 C8H6Cl+ 5 137.0153 1.6
138.0231 C8H7Cl+ 5 138.0231 0.17
139.031 C8H8Cl+ 5 139.0309 0.73
141.0102 C7H6ClO+ 5 141.0102 0.06
141.0698 C11H9+ 4 141.0699 -0.26
142.0777 C11H10+ 4 142.0777 0.19
143.0856 C11H11+ 4 143.0855 0.21
145.0648 C10H9O+ 6 145.0648 0.21
149.0153 C9H6Cl+ 5 149.0153 0.57
150.023 C9H7Cl+ 5 150.0231 -0.53
151.031 C9H8Cl+ 5 151.0309 0.91
154.0776 CH17ClN3OS+ 5 154.0775 0.51
155.0257 C8H8ClO+ 6 155.0258 -1.02
155.0604 C10H7N2+ 5 155.0604 0
156.0934 C12H12+ 5 156.0934 0.08
159.0805 C11H11O+ 8 159.0804 0.39
162.0231 C10H7Cl+ 5 162.0231 0.05
163.0309 C10H8Cl+ 5 163.0309 -0.02
164.0388 C10H9Cl+ 5 164.0387 0.19
165.0469 C10H10Cl+ 5 165.0466 2.05
169.0759 C11H9N2+ 5 169.076 -0.47
169.1012 C13H13+ 5 169.1012 0.13
171.1169 C13H15+ 4 171.1168 0.69
177.0466 C11H10Cl+ 5 177.0466 0.08
178.0543 C11H11Cl+ 5 178.0544 -0.33
191.0624 C12H12Cl+ 5 191.0622 0.86
202.9927 C8H8ClO2S+ 4 202.9928 -0.47
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
51.0104 4824.6 2
51.0231 2762.4 1
52.0182 157988.4 81
53.0023 23650.7 12
53.0386 41147.3 21
55.0543 38536.7 19
62.9899 26361.3 13
63.0229 3769.4 1
65.0386 34001.7 17
67.0542 57516.5 29
69.0447 202162.3 104
69.0698 81764.3 42
74.0963 6921.3 3
77.0385 73174.9 37
78.0463 8757.6 4
78.9848 106709.3 55
79.029 21818.4 11
79.0542 58726 30
80.062 5380 2
81.0699 83915 43
89.0385 46019.3 23
91.0543 163117.2 84
93.0699 4262.8 2
95.0492 95282.6 49
95.0855 8171.5 4
96.0556 1928000 999
97.0396 1160044 601
100.0074 10533.5 5
102.0463 27801.8 14
103.0542 203810.2 105
105.0335 91012.5 47
105.0447 38524.7 19
105.0699 20189.9 10
107.0491 3780.8 1
109.0649 8474.4 4
111.0552 28528.5 14
112.0075 20526.5 10
113.0152 8172.3 4
115.0542 382336.5 198
116.0621 19591.1 10
117.0699 92244.4 47
119.0492 17351.2 8
120.0569 30322 15
124.0074 20779.3 10
125.0153 50123.6 25
127.0308 8861.8 4
127.0542 27560.4 14
128.062 723043.6 374
129.0698 816256 422
131.049 5386.4 2
137.0155 13244.9 6
138.0231 172679.2 89
139.031 19615 10
141.0102 614623.2 318
141.0698 177059.3 91
142.0777 645009.4 334
143.0856 147690.4 76
145.0648 124248.3 64
149.0153 78627.6 40
150.023 40754.1 21
151.031 11545.3 5
154.0776 4511.4 2
155.0257 27233.2 14
155.0604 156438.1 81
156.0934 21439.2 11
159.0805 24916.3 12
162.0231 79332.6 41
163.0309 521674.4 270
164.0388 73891.5 38
165.0469 2728 1
169.0759 42430.4 21
169.1012 3665.4 1
171.1169 36774.4 19
177.0466 349021.5 180
178.0543 2716.4 1
191.0624 4147.4 2
202.9927 13928.2 7
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