ACCESSION: MSBNK-LCSB-LU065805
RECORD_TITLE: GSK163929B; 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 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 6880
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6878
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 5510972.375
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: splash10-00xs-3930000000-5b3302f95132487d9964
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.15
53.0021 C3HO+ 2 53.0022 -1.42
53.0386 C4H5+ 1 53.0386 0.15
54.0338 C3H4N+ 1 54.0338 -0.43
54.0464 C4H6+ 1 54.0464 0.37
55.0179 C3H3O+ 2 55.0178 0.87
55.0416 C3H5N+ 1 55.0417 -0.34
55.0542 C4H7+ 1 55.0542 0.03
56.0495 C3H6N+ 1 56.0495 -0.45
57.0136 C3H2F+ 1 57.0135 0.98
58.0288 C2H4NO+ 1 58.0287 1.8
58.0651 C3H8N+ 1 58.0651 0.28
62.0059 CH4NS+ 1 62.0059 -0.48
62.9632 CClO+ 1 62.9632 -0.13
63.023 C5H3+ 2 63.0229 0.54
65.0385 C5H5+ 2 65.0386 -0.49
67.0417 C4H5N+ 1 67.0417 0.59
67.0542 C5H7+ 2 67.0542 -0.47
68.0495 C4H6N+ 1 68.0495 -0.36
68.9972 C3HO2+ 2 68.9971 0.8
69.0573 C4H7N+ 1 69.0573 -0.4
69.0699 C5H9+ 2 69.0699 -0.22
70.0651 C4H8N+ 1 70.0651 -0.53
71.0729 C4H9N+ 1 71.073 -1.19
72.9839 C3H2Cl+ 1 72.984 -0.86
73.0083 C3H2FO+ 3 73.0084 -2.08
74.0152 C6H2+ 3 74.0151 0.76
78.0338 C5H4N+ 3 78.0338 0.06
79.0178 C5H3O+ 3 79.0178 -0.77
79.0543 C6H7+ 3 79.0542 0.57
80.0494 C5H6N+ 3 80.0495 -0.59
81.0336 C5H5O+ 4 81.0335 1.16
81.0573 C5H7N+ 3 81.0573 -0.04
81.0699 C6H9+ 3 81.0699 0.68
82.0651 C5H8N+ 3 82.0651 0.01
83.0291 C5H4F+ 3 83.0292 -0.64
83.0729 C5H9N+ 3 83.073 -0.31
84.0807 C5H10N+ 3 84.0808 -0.54
84.9839 C4H2Cl+ 2 84.984 -0.21
85.9917 C4H3Cl+ 2 85.9918 -0.62
86.9633 C3ClO+ 2 86.9632 0.73
86.9996 C4H4Cl+ 3 86.9996 0.2
90.9746 C3HClF+ 2 90.9745 0.75
91.0543 C7H7+ 3 91.0542 0.35
92.0495 C6H6N+ 4 92.0495 0.23
93.0573 C6H7N+ 4 93.0573 0.33
93.0699 C7H9+ 3 93.0699 0.55
93.9957 CH4NO2S+ 1 93.9957 -0.75
94.0652 C6H8N+ 4 94.0651 0.35
95.0492 C6H7O+ 5 95.0491 0.42
95.0731 C6H9N+ 4 95.073 1.17
95.0855 C7H11+ 3 95.0855 -0.23
96.0443 C5H6NO+ 5 96.0444 -0.56
96.0808 C6H10N+ 4 96.0808 -0.09
96.984 C5H2Cl+ 4 96.984 0.03
97.0084 C5H2FO+ 6 97.0084 -0.03
97.0285 C5H5O2+ 5 97.0284 1.34
97.0886 C6H11N+ 4 97.0886 -0.3
98.0966 C6H12N+ 5 98.0964 2.14
98.9997 C5H4Cl+ 7 98.9996 0.93
102.0338 C7H4N+ 4 102.0338 -0.01
103.9825 C4H2ClF+ 3 103.9824 1.47
104.0495 C7H6N+ 4 104.0495 -0.02
104.9903 C4H3ClF+ 3 104.9902 0.77
105.0447 C6H5N2+ 4 105.0447 -0.17
105.0699 C8H9+ 5 105.0699 0.14
106.0652 C7H8N+ 5 106.0651 0.63
106.9694 C3HClFO+ 4 106.9694 -0.52
107.0127 C6H3O2+ 6 107.0128 -0.2
107.9903 C5H2NS+ 4 107.9902 0.33
108.0808 C7H10N+ 4 108.0808 -0.23
108.9839 C6H2Cl+ 5 108.984 -0.24
109.0448 CH14ClOS+ 5 109.0448 0.01
109.0886 C7H11N+ 4 109.0886 -0.4
109.9917 C6H3Cl+ 6 109.9918 -0.34
110.0964 C7H12N+ 5 110.0964 0.13
110.9996 C6H4Cl+ 7 110.9996 -0.17
111.0241 C6H4FO+ 8 111.0241 0.13
111.1043 C7H13N+ 5 111.1043 0.85
112.0318 C6H5FO+ 7 112.0319 -0.45
112.9788 C5H2ClO+ 5 112.9789 -0.36
115.0542 C9H7+ 8 115.0542 -0.08
116.9902 C5H3ClF+ 5 116.9902 -0.1
119.0058 C5H5ClF+ 9 119.0058 -0.48
120.0444 C7H6NO+ 6 120.0444 0.25
120.0808 C8H10N+ 7 120.0808 0.18
122.0964 C8H12N+ 7 122.0964 -0.01
123.0355 ClH12N2OS+ 8 123.0353 1.18
123.0478 C7H6FN+ 8 123.0479 -0.36
123.0602 C3H7F2N3+ 7 123.0603 -0.37
124.1122 C8H14N+ 7 124.1121 1.04
125.9867 C6H3ClO+ 7 125.9867 -0.05
126.9945 C6H4ClO+ 8 126.9945 -0.08
127.0187 CH3F2N3O2+ 11 127.0188 -0.65
127.9823 C6H2ClF+ 6 127.9824 -0.55
129.0102 C6H6ClO+ 9 129.0102 0.33
130.0053 C5H5ClNO+ 10 130.0054 -0.57
130.0288 C8H4NO+ 9 130.0287 0.43
130.04 C7H4N3+ 8 130.04 0.17
131.006 C6H5ClF+ 9 131.0058 0.93
131.0368 ClFH7N5+ 10 131.0369 -0.58
131.9774 C5H2ClFO+ 9 131.9773 0.66
132.0682 C8H8N2+ 8 132.0682 -0.04
133.076 C8H9N2+ 8 133.076 -0.02
134.9468 C4HClFS+ 2 134.9466 1.32
136.112 C9H14N+ 9 136.1121 -0.2
137.9867 C7H3ClO+ 9 137.9867 0.14
138.0105 C7H5ClN+ 12 138.0105 0.1
138.1277 C9H16N+ 9 138.1277 -0.04
138.9946 C7H4ClO+ 10 138.9945 0.27
139.0055 CH3ClFN5+ 11 139.0056 -0.51
139.0184 C7H6ClN+ 12 139.0183 0.67
140.9738 C6H2ClO2+ 6 140.9738 0.37
141.07 C11H9+ 12 141.0699 0.63
142.9893 C6H4ClO2+ 8 142.9894 -0.67
143.0058 C7H5ClF+ 10 143.0058 0
143.0503 C7H8FO2+ 13 143.0503 0.09
143.9669 C5H3ClNS+ 8 143.9669 -0.01
143.977 CHClF2N3O+ 9 143.9771 -0.55
144.9851 C6H3ClFO+ 10 144.9851 -0.22
145.0763 C9H9N2+ 11 145.076 1.67
146.0167 C6H6ClFN+ 14 146.0167 -0.45
146.0526 C10H7F+ 11 146.0526 0.01
146.9663 ClFH3N3OS+ 10 146.9664 -0.43
147.0007 C6H5ClFO+ 12 147.0007 -0.08
148.0559 C3H15ClNOS+ 12 148.0557 0.96
150.9819 C7H2ClNO+ 7 150.9819 -0.34
151.0427 C3H5F2N4O+ 15 151.0426 0.39
152.9849 CHClFN5O+ 7 152.9848 0.44
153.0295 C6H5N2O3+ 10 153.0295 0.41
153.9816 C7H3ClO2+ 8 153.9816 0.07
154.0054 C7H5ClNO+ 12 154.0054 0.13
154.9695 C7HClFO+ 8 154.9694 0.47
154.9894 C7H4ClO2+ 9 154.9894 -0.11
155.9772 C2HClF2N3O+ 12 155.9771 0.59
156.9852 C3FN5S+ 12 156.9853 -0.57
156.9963 C6H3ClFN2+ 13 156.9963 -0.1
158.0169 C7H6ClFN+ 14 158.0167 1.26
158.9643 C6HClFO2+ 9 158.9644 -0.37
158.9846 C2HN5O2S+ 9 158.9845 0.42
159.0007 C7H5ClFO+ 15 159.0007 -0.52
159.0918 C10H11N2+ 12 159.0917 0.82
160.0685 C5H17ClOS+ 13 160.0683 1.1
161.0761 C11H10F+ 15 161.0761 -0.09
166.0055 C8H5ClNO+ 14 166.0054 0.25
168.9509 C7H2ClOS+ 6 168.9509 0
169.9765 C7H3ClO3+ 10 169.9765 0.04
171.0081 C7H6ClNO2+ 12 171.0082 -0.16
171.9722 C7H2ClFO2+ 12 171.9722 -0.03
172.98 C7H3ClFO2+ 14 172.98 0.16
173.9773 CH4ClFN4OS+ 14 173.9773 -0.15
174.0116 C7H6ClFNO+ 19 174.0116 -0.03
176.0869 ClFH18N4OS+ 17 176.0868 0.41
183.9616 C2H2ClFN4OS+ 10 183.9616 0.01
183.996 C8H4ClFNO+ 20 183.996 0.04
186.9953 C3H4ClF2N3O2+ 18 186.9955 -0.68
187.9671 C7H2ClFO3+ 11 187.9671 0.11
190.1025 CH20ClFN4OS+ 19 190.1025 0.14
202.9565 C7H4ClO3S+ 6 202.9564 0.25
203.9442 C7H2ClFO2S+ 5 203.9443 -0.11
206.1339 C13H17FN+ 19 206.134 -0.3
220.947 C7H3ClFO3S+ 7 220.947 0.16
229.9673 C8H5ClNO3S+ 12 229.9673 0.11
247.9575 C3H3ClF2N4O3S+ 9 247.9577 -0.88
249.9735 C8H6ClFNO3S+ 19 249.9735 -0.16
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
50.0152 3245.5 1
53.0021 20250.2 12
53.0386 44089.8 26
54.0338 19338.8 11
54.0464 4169.8 2
55.0179 6830.4 4
55.0416 22296.2 13
55.0542 45972.5 27
56.0495 61890.5 37
57.0136 5177.4 3
58.0288 5931.5 3
58.0651 39368.2 23
62.0059 39305.5 23
62.9632 3572.2 2
63.023 14240.3 8
65.0385 70383.4 42
67.0417 19692.9 11
67.0542 360462.3 219
68.0495 116419.8 70
68.9972 5832.7 3
69.0573 29455.3 17
69.0699 22538.5 13
70.0651 439208.7 267
71.0729 4008.8 2
72.9839 21749.6 13
73.0083 4661.6 2
74.0152 4254.7 2
78.0338 9893.4 6
79.0178 47123.9 28
79.0543 38998.5 23
80.0494 94273.8 57
81.0336 9673.2 5
81.0573 24945 15
81.0699 21742.8 13
82.0651 224999.3 136
83.0291 18795.5 11
83.0729 87045.8 52
84.0807 18630.2 11
84.9839 67573.5 41
85.9917 7124.9 4
86.9633 5556.3 3
86.9996 7709.5 4
90.9746 12922.1 7
91.0543 192443.8 117
92.0495 51320.1 31
93.0573 8922.8 5
93.0699 80359.7 48
93.9957 20737.1 12
94.0652 80211.8 48
95.0492 99702.5 60
95.0731 18925.9 11
95.0855 103492.4 62
96.0443 14417.1 8
96.0808 178129.2 108
96.984 11896.8 7
97.0084 16736.4 10
97.0285 11627.3 7
97.0886 10629 6
98.0966 7037.3 4
98.9997 18591.7 11
102.0338 46055.8 28
103.9825 6197 3
104.0495 9082.5 5
104.9903 15617.1 9
105.0447 35244.4 21
105.0699 4519.5 2
106.0652 3411.4 2
106.9694 5213.2 3
107.0127 23891.1 14
107.9903 12301.6 7
108.0808 116178.4 70
108.9839 28286.9 17
109.0448 158989.2 96
109.0886 45121.4 27
109.9917 45591.5 27
110.0964 90934.5 55
110.9996 12477.2 7
111.0241 66067.4 40
111.1043 6979.9 4
112.0318 47137.7 28
112.9788 11068.6 6
115.0542 9664.4 5
116.9902 183004.8 111
119.0058 19002.7 11
120.0444 51577.5 31
120.0808 10512.9 6
122.0964 72056.3 43
123.0355 7063.6 4
123.0478 18352.7 11
123.0602 6397.4 3
124.1122 27053.5 16
125.9867 382205.3 232
126.9945 9525.7 5
127.0187 10083.3 6
127.9823 48717.9 29
129.0102 24927.4 15
130.0053 22826.2 13
130.0288 12025.1 7
130.04 53929.3 32
131.006 8304.4 5
131.0368 3665.1 2
131.9774 9780.7 5
132.0682 6358.4 3
133.076 111038.2 67
134.9468 7147.4 4
136.112 31628.6 19
137.9867 210417.5 128
138.0105 274593.9 167
138.1277 62934.3 38
138.9946 132592.3 80
139.0055 45414.9 27
139.0184 20061.9 12
140.9738 25135.2 15
141.07 12457.6 7
142.9893 9794.4 5
143.0058 8206.7 4
143.0503 4430.6 2
143.9669 32636.5 19
143.977 5695.2 3
144.9851 100711.2 61
145.0763 10890.1 6
146.0167 13507.5 8
146.0526 256738.1 156
146.9663 3921.3 2
147.0007 61796.8 37
148.0559 4037.8 2
150.9819 41736.3 25
151.0427 7177.1 4
152.9849 7328.5 4
153.0295 4924.1 2
153.9816 11742.2 7
154.0054 17569.1 10
154.9695 8879.9 5
154.9894 15621.7 9
155.9772 48278.2 29
156.9852 534299.9 325
156.9963 615949.3 374
158.0169 16791.9 10
158.9643 14334 8
158.9846 3943.1 2
159.0007 10334.5 6
159.0918 15654.8 9
160.0685 6143.9 3
161.0761 74085.8 45
166.0055 175509.1 106
168.9509 9874.6 6
169.9765 1012862.7 616
171.0081 54612.3 33
171.9722 39150 23
172.98 1303607.8 793
173.9773 4755 2
174.0116 28989.4 17
176.0869 16424.4 9
183.9616 14461.4 8
183.996 10749.9 6
186.9953 6663.8 4
187.9671 326035.7 198
190.1025 4722.6 2
202.9565 158046.7 96
203.9442 16037.2 9
206.1339 15296.8 9
220.947 885671.8 538
229.9673 593711.8 361
247.9575 4270.4 2
249.9735 1641543.2 999
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