ACCESSION: MSBNK-LCSB-LU065804
RECORD_TITLE: GSK163929B; 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 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 6873
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6871
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 7566258.25
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: splash10-0002-3490000000-99255c030e71a250b7a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.43
54.0339 C3H4N+ 1 54.0338 1.05
55.0417 C3H5N+ 1 55.0417 0.29
55.0542 C4H7+ 1 55.0542 -0.32
56.0495 C3H6N+ 1 56.0495 0.51
58.0651 C3H8N+ 1 58.0651 0.08
65.0386 C5H5+ 2 65.0386 -0.14
67.0542 C5H7+ 2 67.0542 -0.25
68.0494 C4H6N+ 1 68.0495 -0.48
69.0573 C4H7N+ 1 69.0573 0.49
69.0698 C5H9+ 2 69.0699 -0.66
70.0651 C4H8N+ 1 70.0651 -0.42
77.0385 C6H5+ 2 77.0386 -0.53
79.0542 C6H7+ 3 79.0542 -0.21
80.0495 C5H6N+ 3 80.0495 -0.12
81.0572 C5H7N+ 2 81.0573 -0.98
81.0699 C6H9+ 3 81.0699 0.11
82.0651 C5H8N+ 3 82.0651 -0.08
82.0779 C6H10+ 3 82.0777 2.3
83.0729 C5H9N+ 3 83.073 -0.13
84.0807 C5H10N+ 3 84.0808 -0.36
84.984 C4H2Cl+ 2 84.984 0.78
91.0542 C7H7+ 3 91.0542 0.18
92.0495 C6H6N+ 4 92.0495 -0.02
93.0699 C7H9+ 3 93.0699 0.47
93.9957 CH4NO2S+ 1 93.9957 -0.35
94.0651 C6H8N+ 4 94.0651 0.03
95.0492 C6H7O+ 5 95.0491 0.18
95.073 C6H9N+ 4 95.073 0.04
95.0855 C7H11+ 3 95.0855 0.09
96.0808 C6H10N+ 4 96.0808 0.07
97.0886 C6H11N+ 4 97.0886 -0.15
98.0964 C6H12N+ 4 98.0964 -0.43
102.0337 C7H4N+ 4 102.0338 -0.76
105.0448 C6H5N2+ 5 105.0447 0.99
108.0808 C7H10N+ 4 108.0808 -0.16
109.0449 CH14ClOS+ 5 109.0448 0.15
109.0887 C7H11N+ 5 109.0886 0.51
110.0965 C7H12N+ 5 110.0964 0.26
111.1042 C7H13N+ 5 111.1043 -0.05
116.9903 C5H3ClF+ 5 116.9902 0.82
120.0445 C7H6NO+ 6 120.0444 0.89
122.0964 C8H12N+ 7 122.0964 -0.01
124.1121 C8H14N+ 7 124.1121 0.24
125.9867 C6H3ClO+ 7 125.9867 -0.17
127.9823 C6H2ClF+ 6 127.9824 -0.31
128.9905 C6H3ClF+ 5 128.9902 2.2
130.0401 C7H4N3+ 8 130.04 1.11
133.0448 C9H6F+ 10 133.0448 -0.13
133.0761 C8H9N2+ 8 133.076 0.44
136.1121 C9H14N+ 9 136.1121 0.36
137.12 C9H15N+ 9 137.1199 0.38
137.9867 C7H3ClO+ 9 137.9867 -0.19
138.0105 C7H5ClN+ 12 138.0105 0.21
138.1278 C9H16N+ 9 138.1277 0.18
138.9945 C7H4ClO+ 10 138.9945 0.05
139.0056 CH3ClFN5+ 11 139.0056 0.15
140.9738 C6H2ClO2+ 6 140.9738 -0.07
141.0698 C11H9+ 12 141.0699 -0.35
143.0059 C7H5ClF+ 10 143.0058 0.21
144.985 C6H3ClFO+ 10 144.9851 -0.32
145.0759 C9H9N2+ 11 145.076 -0.64
146.0526 C10H7F+ 11 146.0526 0.01
147.0604 C10H8F+ 12 147.0605 -0.28
149.0761 C4H18ClOS+ 12 149.0761 0.03
150.1277 C10H16N+ 10 150.1277 -0.14
153.9815 C7H3ClO2+ 8 153.9816 -0.43
154.0055 C7H5ClNO+ 12 154.0054 0.23
155.9779 C8N2S+ 11 155.9777 1.55
156.9963 C6H3ClFN2+ 13 156.9963 -0.19
158.0167 C7H6ClFN+ 15 158.0167 -0.09
159.0604 C11H8F+ 15 159.0605 -0.52
159.0918 C10H11N2+ 12 159.0917 0.63
161.0761 C11H10F+ 15 161.0761 0.1
166.0055 C8H5ClNO+ 14 166.0054 0.25
169.9765 C7H3ClO3+ 10 169.9765 0.13
171.0081 C7H6ClNO2+ 12 171.0082 -0.42
172.9801 C7H3ClFO2+ 14 172.98 0.25
176.0869 ClFH18N4OS+ 17 176.0868 0.33
182 C3H4ClFN4O2+ 13 182.0001 -0.56
183.996 C8H4ClFNO+ 20 183.996 0.04
186.0118 C8H6ClFNO+ 22 186.0116 0.9
190.1025 CH20ClFN4OS+ 19 190.1025 0.06
190.9367 C6HClFO2S+ 4 190.9364 1.24
202.9565 C7H4ClO3S+ 6 202.9564 0.18
206.1343 C2H22F2N3O3S+ 21 206.1344 -0.68
220.947 C7H3ClFO3S+ 7 220.947 0.23
229.9674 C8H5ClNO3S+ 12 229.9673 0.3
247.9577 C3H3ClF2N4O3S+ 10 247.9577 -0.08
249.9735 C8H6ClFNO3S+ 19 249.9735 -0.04
427.0687 C19H18ClF2N2O3S+ 38 427.0689 -0.42
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
53.0022 7994 1
53.0386 36182.1 5
54.0339 15180.6 2
55.0417 12268.8 1
55.0542 37726 6
56.0495 62975.6 10
58.0651 83141.5 13
65.0386 39533.7 6
67.0542 351162.8 56
68.0494 112245.9 18
69.0573 33116.1 5
69.0698 39612.9 6
70.0651 653198.9 105
77.0385 11215.2 1
79.0542 32799 5
80.0495 50487 8
81.0572 26478.3 4
81.0699 36092.3 5
82.0651 242478.9 39
82.0779 18197.5 2
83.0729 116024.1 18
84.0807 32576.9 5
84.984 9912.6 1
91.0542 231485.9 37
92.0495 20988.8 3
93.0699 172395.4 27
93.9957 22913.2 3
94.0651 76073.6 12
95.0492 95085.3 15
95.073 26855.4 4
95.0855 174256.7 28
96.0808 255329.8 41
97.0886 23652.5 3
98.0964 16012.2 2
102.0337 10351.4 1
105.0448 31186.9 5
108.0808 105848.8 17
109.0449 145807.6 23
109.0887 92234.9 14
110.0965 203068.1 32
111.1042 30486.8 4
116.9903 20225.6 3
120.0445 14811.8 2
122.0964 103938.9 16
124.1121 76344.6 12
125.9867 48042.6 7
127.9823 6655.9 1
128.9905 7584.1 1
130.0401 17118 2
133.0448 26809.8 4
133.0761 111347.6 18
136.1121 33075.4 5
137.12 10341.4 1
137.9867 106888.9 17
138.0105 114081.6 18
138.1278 236005.4 38
138.9945 71491.8 11
139.0056 8897.1 1
140.9738 7448.5 1
141.0698 12672.8 2
143.0059 6383.1 1
144.985 12427.7 2
145.0759 11052.9 1
146.0526 201990.6 32
147.0604 34573.6 5
149.0761 77753.7 12
150.1277 75102.2 12
153.9815 7746.8 1
154.0055 7368.8 1
155.9779 39722.7 6
156.9963 156065.2 25
158.0167 7157.4 1
159.0604 32352.8 5
159.0918 17997.8 2
161.0761 306414.1 49
166.0055 127610.8 20
169.9765 358900.2 58
171.0081 10280.9 1
172.9801 486602.7 78
176.0869 25383.1 4
182 10158 1
183.996 12463 2
186.0118 68250.5 11
190.1025 10960.9 1
190.9367 6740.6 1
202.9565 97519 15
206.1343 24878.9 4
220.947 902502.8 146
229.9674 816592.8 132
247.9577 12317 1
249.9735 6163454.5 999
427.0687 9276.9 1
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