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MassBank Record: MSBNK-LCSB-LU065802

GSK163929B; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU065802
RECORD_TITLE: GSK163929B; LC-ESI-QFT; MS2; CE: 30; 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 6899
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6897
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 6404190.375
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$SPLASH: splash10-03di-0110090000-74c0123b39433fe9d1e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.05
  70.065 C4H8N+ 1 70.0651 -1.51
  93.0699 C7H9+ 3 93.0699 -0.19
  95.0855 C7H11+ 3 95.0855 -0.31
  96.0807 C6H10N+ 4 96.0808 -0.64
  110.0964 C7H12N+ 4 110.0964 -0.57
  124.112 C8H14N+ 7 124.1121 -0.37
  133.0759 C8H9N2+ 8 133.076 -0.59
  138.1276 C9H16N+ 9 138.1277 -0.6
  149.0761 C4H18ClOS+ 12 149.0761 -0.07
  150.1276 C10H16N+ 10 150.1277 -0.55
  161.076 ClFH17N3OS+ 15 161.0759 0.27
  187.0917 C13H12F+ 18 187.0918 -0.41
  249.9734 C3H5ClF2N4O3S+ 19 249.9733 0.27
  279 C15HF2N2O2+ 27 279.0001 -0.13
  427.0689 C19H18ClF2N2O3S+ 40 427.0689 0.01
  536.1582 C26H29ClF2N3O3S+ 38 536.1581 0.17
  564.1895 C33H34ClFO3S+ 31 564.1896 -0.09
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0651 19849.6 3
  70.065 74157.1 11
  93.0699 74325.8 11
  95.0855 26261.9 4
  96.0807 19806.5 3
  110.0964 38021 5
  124.112 19871.4 3
  133.0759 55418.1 8
  138.1276 1037443.1 159
  149.0761 19888.5 3
  150.1276 149968.2 23
  161.076 91554.6 14
  187.0917 24912.6 3
  249.9734 886471.4 136
  279 54367.5 8
  427.0689 506381.7 78
  536.1582 120934.5 18
  564.1895 6482575 999
//

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