ACCESSION: MSBNK-LCSB-LU065803
RECORD_TITLE: GSK163929B; LC-ESI-QFT; MS2; CE: 45; 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 6893
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6892
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 6263613.25
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: splash10-0002-2490000000-481367595b06e8538526
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.28
55.0542 C4H7+ 1 55.0542 -0.39
56.0495 C3H6N+ 1 56.0495 -0.45
58.0651 C3H8N+ 1 58.0651 -0.18
65.0385 C5H5+ 2 65.0386 -0.49
67.0542 C5H7+ 2 67.0542 -0.93
68.0494 C4H6N+ 1 68.0495 -1.04
69.0572 C4H7N+ 1 69.0573 -1.72
69.0698 C5H9+ 2 69.0699 -0.77
70.0651 C4H8N+ 1 70.0651 -0.75
79.0542 C6H7+ 2 79.0542 -0.69
81.0699 C6H9+ 3 81.0699 -0.26
82.0651 C5H8N+ 3 82.0651 -0.45
83.0729 C5H9N+ 3 83.073 -0.5
84.0808 C5H10N+ 3 84.0808 -0.09
91.0542 C7H7+ 3 91.0542 0.02
93.0699 C7H9+ 3 93.0699 0.06
93.9959 CH4NO2S+ 1 93.9957 1.68
94.0651 C6H8N+ 4 94.0651 -0.05
95.0491 C6H7O+ 5 95.0491 0.02
95.0855 C7H11+ 3 95.0855 -0.15
96.0807 C6H10N+ 4 96.0808 -0.41
97.0886 C6H11N+ 4 97.0886 0.25
105.0447 C6H5N2+ 4 105.0447 0.05
105.0699 C8H9+ 5 105.0699 -0.22
108.0807 C7H10N+ 4 108.0808 -0.3
109.0448 CH14ClOS+ 5 109.0448 -0.06
109.0886 C7H11N+ 5 109.0886 0.09
110.0964 C7H12N+ 5 110.0964 -0.15
111.1042 C7H13N+ 4 111.1043 -0.53
122.0964 C8H12N+ 7 122.0964 -0.5
124.1121 C8H14N+ 7 124.1121 0
127.9826 C6H2ClF+ 5 127.9824 2.13
133.076 C8H9N2+ 8 133.076 0.1
135.0602 C4H7F2N3+ 11 135.0603 -0.64
136.1121 C9H14N+ 9 136.1121 0.48
137.1198 C9H15N+ 9 137.1199 -0.51
138.1277 C9H16N+ 9 138.1277 -0.26
141.0698 C11H9+ 12 141.0699 -0.35
147.0604 C10H8F+ 12 147.0605 -0.28
149.0761 C10H10F+ 12 149.0761 -0.34
150.1277 C10H16N+ 10 150.1277 -0.04
155.978 C8N2S+ 11 155.9777 1.84
159.0604 C11H8F+ 15 159.0605 -0.32
159.0918 C10H11N2+ 12 159.0917 0.73
161.076 C11H10F+ 15 161.0761 -0.47
186.0116 C8H6ClFNO+ 21 186.0116 -0.01
187.0917 C13H12F+ 18 187.0918 -0.41
206.1339 C13H17FN+ 19 206.134 -0.3
220.947 C7H3ClFO3S+ 7 220.947 0.1
229.9674 C8H5ClNO3S+ 12 229.9673 0.24
249.9734 C3H5ClF2N4O3S+ 19 249.9733 0.39
279 C15HF2N2O2+ 27 279.0001 -0.13
427.0691 C19H18ClF2N2O3S+ 39 427.0689 0.37
536.158 C26H29ClF2N3O3S+ 37 536.1581 -0.06
564.1897 C33H34ClFO3S+ 31 564.1896 0.24
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0386 14720.8 2
55.0542 12747.3 1
56.0495 56696.3 8
58.0651 128425 18
65.0385 8776.2 1
67.0542 133665.1 19
68.0494 49178.4 7
69.0572 10525.2 1
69.0698 42500.4 6
70.0651 721809.7 103
79.0542 18613.4 2
81.0699 18081.2 2
82.0651 124490.6 17
83.0729 50714.3 7
84.0808 24704.4 3
91.0542 153795.8 21
93.0699 270789.2 38
93.9959 12762.1 1
94.0651 30793 4
95.0491 37114.9 5
95.0855 214261.4 30
96.0807 228545.8 32
97.0886 22817.3 3
105.0447 13574.6 1
105.0699 13329.6 1
108.0807 65490.9 9
109.0448 86365.7 12
109.0886 72132.8 10
110.0964 325978.4 46
111.1042 66154.6 9
122.0964 97447 13
124.1121 107700.7 15
127.9826 7776.6 1
133.076 105618.9 15
135.0602 17689.4 2
136.1121 25097.8 3
137.1198 44350 6
138.1277 1118093.8 159
141.0698 7048.4 1
147.0604 21357.3 3
149.0761 157000.2 22
150.1277 329479.6 47
155.978 41039.1 5
159.0604 22451.3 3
159.0918 9798.8 1
161.076 786909.9 112
186.0116 51076.6 7
187.0917 86484 12
206.1339 29417.3 4
220.947 104779.1 14
229.9674 129262.3 18
249.9734 6997170.5 999
279 399345.2 57
427.0691 428072 61
536.158 67051 9
564.1897 207457.2 29
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