ACCESSION: MSBNK-LCSB-LU065806
RECORD_TITLE: GSK163929B; 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 658
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6838
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6836
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: GSK163929B
CH$NAME: 4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C36H40ClF2N5O3S
CH$EXACT_MASS: 695.2508
CH$SMILES: CNS(=O)(=O)C1=C(F)C=C(Cl)C(=C1)C(=O)N1CCC(CCN2C3CCC2CC(C3)N2C(C)=NC3=C2C=CC=C3)(CC1)C1=CC(F)=CC=C1
CH$IUPAC: InChI=1S/C36H40ClF2N5O3S/c1-23-41-32-8-3-4-9-33(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-34(48(46,47)40-2)31(39)22-30(29)37/h3-9,18,21-22,26-28,40H,10-17,19-20H2,1-2H3
CH$LINK: PUBCHEM
CID:53257735
CH$LINK: INCHIKEY
AWXQYTLSBPWDMJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26341054
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 13.147 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 696.2581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6959228.25
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: splash10-06di-3900000000-e0b5c55fcb7abf4b9e95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.15
51.023 C4H3+ 1 51.0229 0.67
53.0022 C3HO+ 2 53.0022 0.16
53.0386 C4H5+ 1 53.0386 -0.07
54.0338 C3H4N+ 1 54.0338 0.28
54.0464 C4H6+ 1 54.0464 0.79
55.0178 C3H3O+ 2 55.0178 -0.72
55.0416 C3H5N+ 1 55.0417 -0.06
55.0542 C4H7+ 1 55.0542 -0.25
56.0495 C3H6N+ 1 56.0495 0.44
57.0135 C3H2F+ 1 57.0135 -0.3
58.0287 C2H4NO+ 1 58.0287 -0.04
58.0651 C3H8N+ 1 58.0651 0.41
62.0059 CH4NS+ 1 62.0059 -0.3
62.9632 CClO+ 1 62.9632 0.17
63.0229 C5H3+ 2 63.0229 -1.03
65.0385 C5H5+ 2 65.0386 -0.72
67.0416 C4H5N+ 1 67.0417 -0.89
67.0542 C5H7+ 2 67.0542 -0.82
68.0494 C4H6N+ 1 68.0495 -0.81
68.997 C3HO2+ 2 68.9971 -0.97
69.0572 C4H7N+ 1 69.0573 -1.83
69.0698 C5H9+ 2 69.0699 -0.77
70.0651 C4H8N+ 1 70.0651 -0.64
72.9839 C3H2Cl+ 1 72.984 -1.28
73.0084 C3H2FO+ 2 73.0084 -0.3
74.015 C6H2+ 2 74.0151 -1.1
77.0385 C6H5+ 2 77.0386 -0.53
78.0337 C5H4N+ 2 78.0338 -1.01
79.0178 C5H3O+ 4 79.0178 -0.29
79.0542 C6H7+ 3 79.0542 -0.5
80.0494 C5H6N+ 3 80.0495 -0.69
81.0335 C5H5O+ 4 81.0335 0.41
81.0573 C5H7N+ 3 81.0573 -0.32
81.0699 C6H9+ 3 81.0699 0.49
82.0651 C5H8N+ 3 82.0651 -0.27
82.0777 C6H10+ 3 82.0777 -0.02
83.0291 C5H4F+ 3 83.0292 -0.37
83.0729 C5H9N+ 3 83.073 -0.13
84.0808 C5H10N+ 3 84.0808 0.28
84.9839 C4H2Cl+ 2 84.984 -0.12
85.9918 C4H3Cl+ 2 85.9918 0
86.9631 C3ClO+ 2 86.9632 -0.85
86.9995 C4H4Cl+ 3 86.9996 -0.77
90.9745 C3HClF+ 2 90.9745 -0.68
91.0542 C7H7+ 3 91.0542 0.1
92.0494 C6H6N+ 4 92.0495 -0.43
93.0574 C6H7N+ 4 93.0573 1.15
93.0699 C7H9+ 3 93.0699 -0.11
93.9958 CH4NO2S+ 1 93.9957 0.3
94.0651 C6H8N+ 4 94.0651 -0.05
95.0491 C6H7O+ 5 95.0491 -0.14
95.073 C6H9N+ 4 95.073 0.28
95.0855 C7H11+ 3 95.0855 -0.31
96.0443 C5H6NO+ 5 96.0444 -0.87
96.0808 C6H10N+ 4 96.0808 -0.17
96.984 C5H2Cl+ 4 96.984 0.11
97.0084 C5H2FO+ 6 97.0084 -0.18
97.0284 C5H5O2+ 6 97.0284 -0.47
98.0965 C6H12N+ 4 98.0964 0.97
98.9996 C5H4Cl+ 6 98.9996 -0.22
102.0338 C7H4N+ 4 102.0338 -0.31
103.9823 C4H2ClF+ 2 103.9824 -0.87
104.0494 C7H6N+ 4 104.0495 -0.82
104.9901 C4H3ClF+ 2 104.9902 -0.32
105.0448 C6H5N2+ 4 105.0447 0.26
106.065 C7H8N+ 4 106.0651 -0.74
106.9695 C3HClFO+ 4 106.9694 0.27
107.0128 C6H3O2+ 6 107.0128 0.01
107.9902 C5H2NS+ 4 107.9902 -0.17
108.0807 C7H10N+ 4 108.0808 -0.58
108.9839 C6H2Cl+ 5 108.984 -0.17
109.0448 CH14ClOS+ 5 109.0448 -0.13
109.0885 C7H11N+ 4 109.0886 -0.75
109.9917 C6H3Cl+ 6 109.9918 -0.27
110.0964 C7H12N+ 4 110.0964 -0.29
110.9997 C6H4Cl+ 7 110.9996 0.86
111.0241 C6H4FO+ 8 111.0241 -0.15
112.0319 C6H5FO+ 8 112.0319 -0.11
112.9789 C5H2ClO+ 5 112.9789 -0.15
115.0541 C9H7+ 8 115.0542 -0.74
116.9902 C5H3ClF+ 5 116.9902 -0.23
119.0059 C5H5ClF+ 7 119.0058 0.42
120.0443 C7H6NO+ 6 120.0444 -0.39
120.0809 C8H10N+ 7 120.0808 0.81
122.0964 C8H12N+ 7 122.0964 -0.5
123.0354 ClH12N2OS+ 8 123.0353 0.25
123.0478 C7H6FN+ 8 123.0479 -0.67
123.0604 C3H7F2N3+ 8 123.0603 0.81
124.112 C8H14N+ 7 124.1121 -0.31
125.9867 C6H3ClO+ 7 125.9867 -0.17
126.9946 C6H4ClO+ 8 126.9945 0.7
127.0187 CH3F2N3O2+ 12 127.0188 -0.47
127.9823 C6H2ClF+ 6 127.9824 -0.31
128.9901 C6H3ClF+ 6 128.9902 -0.4
129.0101 C6H6ClO+ 9 129.0102 -0.62
130.0055 C5H5ClNO+ 10 130.0054 0.37
130.0399 C7H4N3+ 8 130.04 -0.41
131.0061 C6H5ClF+ 7 131.0058 1.98
131.0369 ClFH7N5+ 11 131.0369 0.7
131.9773 C5H2ClFO+ 8 131.9773 -0.03
132.0681 C8H8N2+ 8 132.0682 -0.38
133.0448 C9H6F+ 10 133.0448 -0.36
133.076 C8H9N2+ 8 133.076 -0.24
134.9467 C4HClFS+ 2 134.9466 0.41
135.0603 C4H7F2N3+ 10 135.0603 0.38
136.1122 C9H14N+ 9 136.1121 0.81
137.9866 C7H3ClO+ 8 137.9867 -0.41
138.0105 C7H5ClN+ 12 138.0105 -0.01
138.1279 C9H16N+ 9 138.1277 0.95
138.9945 C7H4ClO+ 10 138.9945 0.16
139.0056 CH3ClFN5+ 11 139.0056 0.59
139.0184 C7H6ClN+ 12 139.0183 0.34
140.9738 C6H2ClO2+ 6 140.9738 -0.07
142.9894 C6H4ClO2+ 8 142.9894 -0.46
143.0058 C7H5ClF+ 10 143.0058 -0.21
143.0503 C7H8FO2+ 13 143.0503 -0.02
143.967 C5H3ClNS+ 8 143.9669 0.73
143.9771 CHClF2N3O+ 9 143.9771 0.19
144.9851 C6H3ClFO+ 10 144.9851 -0.11
146.0168 C6H6ClFN+ 14 146.0167 0.39
146.0526 C10H7F+ 12 146.0526 -0.2
146.9664 ClFH3N3OS+ 9 146.9664 0.3
147.0007 C6H5ClFO+ 12 147.0007 -0.39
148.056 C3H15ClNOS+ 12 148.0557 1.78
149.0761 C10H10F+ 12 149.0761 -0.14
150.1277 C10H16N+ 10 150.1277 -0.34
150.9819 C7H2ClNO+ 7 150.9819 -0.44
151.0425 C3H5F2N4O+ 14 151.0426 -0.82
152.9848 CHClFN5O+ 7 152.9848 0.04
153.0294 C6H5N2O3+ 10 153.0295 -0.59
154.9696 C7HClFO+ 8 154.9694 0.76
154.9895 C7H4ClO2+ 9 154.9894 0.38
155.9771 C2HClF2N3O+ 12 155.9771 0.2
156.9852 C3FN5S+ 12 156.9853 -0.47
156.9963 C6H3ClFN2+ 13 156.9963 -0.1
158.0167 C7H6ClFN+ 15 158.0167 0
158.9645 C6HClFO2+ 9 158.9644 0.79
158.9845 C2HN5O2S+ 9 158.9845 -0.35
159.0008 C7H5ClFO+ 15 159.0007 0.54
159.0918 C10H11N2+ 12 159.0917 0.73
161.076 ClFH17N3OS+ 15 161.0759 0.17
166.0054 C8H5ClNO+ 15 166.0054 -0.03
168.9512 C7H2ClOS+ 6 168.9509 1.27
169.9765 C7H3ClO3+ 10 169.9765 -0.23
171.0081 C7H6ClNO2+ 12 171.0082 -0.25
171.9722 C7H2ClFO2+ 12 171.9722 0.15
172.98 C7H3ClFO2+ 14 172.98 -0.02
173.9773 CH4ClFN4OS+ 14 173.9773 0.29
174.0116 C7H6ClFNO+ 19 174.0116 -0.3
182.0002 C3H4ClFN4O2+ 12 182.0001 0.19
186.0118 C8H6ClFNO+ 22 186.0116 0.81
186.9955 C3H4ClF2N3O2+ 18 186.9955 0.05
187.9671 C7H2ClFO3+ 11 187.9671 -0.13
190.9364 C6HClFO2S+ 4 190.9364 -0.2
202.9564 C7H4ClO3S+ 6 202.9564 -0.2
203.9444 C7H2ClFO2S+ 5 203.9443 0.64
206.1344 C2H22F2N3O3S+ 20 206.1344 -0.17
220.947 C7H3ClFO3S+ 7 220.947 0.23
229.9672 C8H5ClNO3S+ 12 229.9673 -0.36
249.9735 C8H6ClFNO3S+ 19 249.9735 -0.28
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
50.0152 5782.6 4
51.023 5363.5 4
53.0022 38958.4 30
53.0386 55043 43
54.0338 29391 23
54.0464 8164.9 6
55.0178 10246.1 8
55.0416 30952.4 24
55.0542 60944.7 48
56.0495 60842.9 48
57.0135 14233.6 11
58.0287 14195.5 11
58.0651 22040.2 17
62.0059 57776.5 45
62.9632 6917.5 5
63.0229 70188 55
65.0385 119398.5 94
67.0416 32278.8 25
67.0542 371665.5 295
68.0494 139969.8 111
68.997 18792.1 14
69.0572 25999.6 20
69.0698 13255.9 10
70.0651 319993.4 254
72.9839 51827.2 41
73.0084 5183.5 4
74.015 27759.5 22
77.0385 20618.1 16
78.0337 17072.3 13
79.0178 139733.2 110
79.0542 36856.3 29
80.0494 131539.6 104
81.0335 34099.7 27
81.0573 34309.9 27
81.0699 19027.6 15
82.0651 202947.7 161
82.0777 18069.8 14
83.0291 69371.6 55
83.0729 53565.6 42
84.0808 12194.6 9
84.9839 77073.5 61
85.9918 8460.8 6
86.9631 27151.6 21
86.9995 27054.6 21
90.9745 49914.9 39
91.0542 181101.1 143
92.0494 97765.6 77
93.0574 13815.2 10
93.0699 39710.5 31
93.9958 20804.9 16
94.0651 93180.4 73
95.0491 124044.3 98
95.073 11163.8 8
95.0855 58437.4 46
96.0443 26203.3 20
96.0808 127802.8 101
96.984 52018.9 41
97.0084 29077.2 23
97.0284 36470.3 28
98.0965 4412.2 3
98.9996 65353.6 51
102.0338 86111 68
103.9823 13061.8 10
104.0494 54358.2 43
104.9901 35451.9 28
105.0448 54118.3 42
106.065 6923.5 5
106.9695 12365.4 9
107.0128 104193.5 82
107.9902 17982.7 14
108.0807 102384.4 81
108.9839 142982.3 113
109.0448 161233.6 128
109.0885 18710.6 14
109.9917 173088.5 137
110.0964 43146.8 34
110.9997 35164.5 27
111.0241 101309.5 80
112.0319 49621.8 39
112.9789 12011.9 9
115.0541 17022.7 13
116.9902 560023.1 444
119.0059 28387.9 22
120.0443 53699.8 42
120.0809 10948.8 8
122.0964 39291.3 31
123.0354 22047 17
123.0478 36359.1 28
123.0604 6361.9 5
124.112 9343.1 7
125.9867 592055.9 470
126.9946 10836.2 8
127.0187 15325 12
127.9823 298368.8 236
128.9901 125845.9 99
129.0101 24462.8 19
130.0055 41312.3 32
130.0399 78639 62
131.0061 12010.9 9
131.0369 4126.9 3
131.9773 17649.3 14
132.0681 3783.1 3
133.0448 41216.9 32
133.076 86314.3 68
134.9467 13677.6 10
135.0603 15160.8 12
136.1122 22053.3 17
137.9866 191159.5 151
138.0105 184301 146
138.1279 19072.3 15
138.9945 93953.4 74
139.0056 56811.6 45
139.0184 34912.3 27
140.9738 27646.7 21
142.9894 14043.9 11
143.0058 6325.4 5
143.0503 8906.1 7
143.967 29416.3 23
143.9771 21805.5 17
144.9851 253535.6 201
146.0168 18553 14
146.0526 222463.2 176
146.9664 13461.9 10
147.0007 101751.7 80
148.056 4562.4 3
149.0761 11699.6 9
150.1277 4497.6 3
150.9819 86717.3 68
151.0425 8264.6 6
152.9848 35232.5 27
153.0294 25401.6 20
154.9696 23405.7 18
154.9895 14517.1 11
155.9771 89326.3 70
156.9852 396552.5 314
156.9963 834283.9 662
158.0167 14737.9 11
158.9645 35218.3 27
158.9845 6574.3 5
159.0008 9507.9 7
159.0918 8520.2 6
161.076 16423.6 13
166.0054 87715.7 69
168.9512 8144.1 6
169.9765 1044691.4 829
171.0081 73623.7 58
171.9722 34335.8 27
172.98 1257949.9 999
173.9773 5127.9 4
174.0116 23183.7 18
182.0002 13405.4 10
186.0118 18876 14
186.9955 14820.4 11
187.9671 754809 599
190.9364 56535.1 44
202.9564 66150 52
203.9444 9725 7
206.1344 7021.3 5
220.947 291435.8 231
229.9672 144114.3 114
249.9735 192360.6 152
//
