ACCESSION: MSBNK-LCSB-LU065853
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 3276
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3273
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 NEGATIVE
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 13.105 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 345.1342
MS$FOCUSED_ION: PRECURSOR_M/Z 694.2436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 675674.109375
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: splash10-001i-0900000000-e539dc4f633d9789ae03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.71
64.9703 HO2S- 1 64.9703 0.76
82.9608 FO2S- 2 82.9609 -0.41
91.9811 CH2NO2S- 1 91.9812 -0.59
93.9968 CH4NO2S- 1 93.9968 -0.68
102.0348 C2H3FN4- 4 102.0347 0.69
130.0536 C8H6N2- 8 130.0536 -0.19
131.0615 C8H7N2- 8 131.0615 0.07
143.025 C8H3N2O- 11 143.0251 -0.47
162.0435 C8H6N2O2- 10 162.0435 0.05
169.0406 C5H4FN5O- 14 169.0405 0.48
180.0221 C9H7ClNO- 15 180.0222 -0.53
207.033 C10H8ClN2O- 17 207.0331 -0.29
610.2755 C36H38ClFN5O- 7 610.2754 0.13
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
63.9625 17600.4 23
64.9703 43878.9 58
82.9608 8559.4 11
91.9811 12734 16
93.9968 5092.9 6
102.0348 3767.2 5
130.0536 26929 35
131.0615 750721.6 999
143.025 6546.9 8
162.0435 30851.2 41
169.0406 2519.7 3
180.0221 11307 15
207.033 5146.6 6
610.2755 6561.6 8
//
