ACCESSION: MSBNK-LCSB-LU100405
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 9271
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9270
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.918 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 7946913.75
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-7900000000-e9e2a6774dad72246268
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0104 C3HN+ 1 51.0104 0.23
51.023 C4H3+ 1 51.0229 0.7
52.0182 C3H2N+ 1 52.0182 0.7
53.0022 C3HO+ 2 53.0022 0.61
53.0386 C4H5+ 1 53.0386 1.24
55.0543 C4H7+ 1 55.0542 0.65
62.9899 CH3OS+ 1 62.9899 -0.82
65.0385 C5H5+ 1 65.0386 -0.47
67.0542 C5H7+ 1 67.0542 -0.79
69.0447 C3H5N2+ 1 69.0447 -0.77
69.0698 C5H9+ 1 69.0699 -1.29
77.0384 C6H5+ 1 77.0386 -1.97
78.0461 C6H6+ 1 78.0464 -3.29
78.9848 CH3O2S+ 1 78.9848 -0.56
79.0291 C4H3N2+ 1 79.0291 0.74
79.0541 C6H7+ 1 79.0542 -1.17
80.062 C6H8+ 1 80.0621 -1.06
81.0699 C6H9+ 1 81.0699 -0.23
89.0386 C7H5+ 1 89.0386 -0.11
91.0542 C7H7+ 1 91.0542 -0.14
93.0702 C7H9+ 1 93.0699 3.77
95.0492 C6H7O+ 3 95.0491 0.63
95.0856 C7H11+ 1 95.0855 0.38
96.0556 C4H6N3+ 3 96.0556 -0.23
97.0396 C4H5N2O+ 2 97.0396 -0.14
100.0074 C5H5Cl+ 2 100.0074 -0.61
102.0465 C8H6+ 2 102.0464 1.35
103.0542 C8H7+ 2 103.0542 -0.04
105.0336 C7H5O+ 3 105.0335 0.56
105.0446 C6H5N2+ 2 105.0447 -0.92
105.07 C8H9+ 2 105.0699 0.99
107.0491 C7H7O+ 3 107.0491 -0.51
109.0648 C7H9O+ 3 109.0648 -0.22
111.0109 C2H7O3S+ 3 111.011 -1.07
111.0552 C5H7N2O+ 2 111.0553 -0.84
112.0073 C6H5Cl+ 2 112.0074 -1.28
113.0151 C6H6Cl+ 3 113.0153 -1.71
115.0542 C9H7+ 3 115.0542 -0.27
116.0621 C9H8+ 3 116.0621 0.03
117.0699 C9H9+ 3 117.0699 -0.07
119.0491 C8H7O+ 4 119.0491 0.01
120.0568 C8H8O+ 4 120.057 -1.29
124.0074 C7H5Cl+ 4 124.0074 -0.41
125.0152 C7H6Cl+ 4 125.0153 -0.32
127.0308 C7H8Cl+ 4 127.0309 -0.74
127.0542 C10H7+ 3 127.0542 -0.56
128.062 C10H8+ 3 128.0621 -0.18
129.0698 C10H9+ 3 129.0699 -0.51
137.0151 C8H6Cl+ 5 137.0153 -0.96
138.0231 C8H7Cl+ 5 138.0231 0.06
139.0309 C8H8Cl+ 5 139.0309 0.3
141.0101 C7H6ClO+ 5 141.0102 -0.15
141.0698 C11H9+ 4 141.0699 -0.37
142.0777 C11H10+ 4 142.0777 -0.02
143.0855 C11H11+ 4 143.0855 -0.11
145.0648 C10H9O+ 7 145.0648 -0.21
149.0153 C9H6Cl+ 5 149.0153 0.26
150.0231 C9H7Cl+ 5 150.0231 0.18
151.0309 C9H8Cl+ 5 151.0309 -0.2
155.0258 C8H8ClO+ 6 155.0258 -0.23
155.0604 C10H7N2+ 5 155.0604 -0.1
162.023 C10H7Cl+ 5 162.0231 -0.7
163.0309 C10H8Cl+ 5 163.0309 -0.21
164.0387 C10H9Cl+ 5 164.0387 -0.37
169.076 C11H9N2+ 5 169.076 -0.02
169.1012 C13H13+ 5 169.1012 0.04
171.1168 C13H15+ 4 171.1168 -0.29
176.0389 C11H9Cl+ 5 176.0387 1.02
177.0465 C11H10Cl+ 5 177.0466 -0.18
178.0544 C11H11Cl+ 5 178.0544 0.27
188.039 C12H9Cl+ 5 188.0387 1.7
191.062 C12H12Cl+ 5 191.0622 -1.13
202.9928 C8H8ClO2S+ 4 202.9928 -0.17
205.0782 C13H14Cl+ 6 205.0779 1.51
206.0854 C13H15Cl+ 5 206.0857 -1.21
217.0083 C9H10ClO2S+ 6 217.0085 -0.84
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
51.0104 5265.8 1
51.023 5131.6 1
52.0182 86219.4 29
53.0022 15252.8 5
53.0386 12395.8 4
55.0543 36798 12
62.9899 13341.5 4
65.0385 19929.2 6
67.0542 44348.4 15
69.0447 130770.1 44
69.0698 125402 42
77.0384 24087.9 8
78.0461 3690 1
78.9848 140742 47
79.0291 12702.2 4
79.0541 40015.2 13
80.062 6114.1 2
81.0699 95094.3 32
89.0386 13399.2 4
91.0542 93052.3 31
93.0702 3051.9 1
95.0492 25378.7 8
95.0856 16525.7 5
96.0556 2939067.5 999
97.0396 824802.2 280
100.0074 8356.1 2
102.0465 8049 2
103.0542 76609.7 26
105.0336 34072 11
105.0446 11404.2 3
105.07 16335.8 5
107.0491 4552.9 1
109.0648 7999.1 2
111.0109 3955.2 1
111.0552 20379.2 6
112.0073 9308.4 3
113.0151 6066.7 2
115.0542 219955.9 74
116.0621 9346.1 3
117.0699 63760.9 21
119.0491 12061.4 4
120.0568 22600.6 7
124.0074 10683.2 3
125.0152 44522.5 15
127.0308 14729.2 5
127.0542 10039.1 3
128.062 307336.7 104
129.0698 767001.1 260
137.0151 9562.6 3
138.0231 253740 86
139.0309 30253.4 10
141.0101 692607.6 235
141.0698 61851 21
142.0777 329415.6 111
143.0855 190183.5 64
145.0648 75835.9 25
149.0153 51749.6 17
150.0231 122275.8 41
151.0309 27448.2 9
155.0258 82345.5 27
155.0604 96532.8 32
162.023 51327.9 17
163.0309 893228 303
164.0387 238998.7 81
169.076 31252.2 10
169.1012 4331.2 1
171.1168 194188 66
176.0389 5423.5 1
177.0465 809376.8 275
178.0544 22681.5 7
188.039 3873.8 1
191.062 25582.6 8
202.9928 53802 18
205.0782 4936.7 1
206.0854 7567.6 2
217.0083 14264 4
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