ACCESSION: MSBNK-LCSB-LU119706
RECORD_TITLE: PharmaGSID_48518; LC-ESI-QFT; MS2; CE: 90; 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 1197
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8531
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8529
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_48518
CH$NAME: 2-bromo-4-fluoro-N-[(E)-2-thiophen-2-ylethenyl]sulfonylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9BrFNO3S2
CH$EXACT_MASS: 388.9191
CH$SMILES: FC1=CC(Br)=C(C=C1)C(=O)NS(=O)(=O)\C=C\C1=CC=CS1
CH$IUPAC: InChI=1S/C13H9BrFNO3S2/c14-12-8-9(15)3-4-11(12)13(17)16-21(18,19)7-5-10-2-1-6-20-10/h1-8H,(H,16,17)/b7-5+
CH$LINK: PUBCHEM
CID:16036578
CH$LINK: INCHIKEY
QXWJDGMLSMFETH-FNORWQNLSA-N
CH$LINK: CHEMSPIDER
13165173
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.424 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 389.9264
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 619646.3125
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: splash10-066r-9600000000-e55270da1e639aed2461
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.27
68.9793 C3HS+ 1 68.9793 -0.12
81.0335 C5H5O+ 2 81.0335 0.26
82.995 C4H3S+ 2 82.995 0.25
84.0028 C4H4S+ 2 84.0028 0.13
94.0214 C6H3F+ 1 94.0213 0.54
97.0107 C5H5S+ 2 97.0106 0.39
102.9671 C3H3S2+ 2 102.9671 0.4
108.0029 C6H4S+ 2 108.0028 1.13
109.0108 C6H5S+ 2 109.0106 1.02
112.0318 C6H5FO+ 2 112.0319 -0.99
126.967 C5H3S2+ 2 126.9671 -0.83
148.9396 C4H3BrF+ 2 148.9397 -0.24
190.9501 C6H5BrFO+ 5 190.9502 -0.55
200.9347 C7H3BrFO+ 4 200.9346 0.63
200.9458 C3H8BrNO2S+ 5 200.9454 2.33
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
65.0386 409431.9 999
68.9793 50783.9 123
81.0335 2048.9 4
82.995 10594.4 25
84.0028 5141.4 12
94.0214 29183.4 71
97.0107 7843.5 19
102.9671 5247.9 12
108.0029 18607.2 45
109.0108 309307.9 754
112.0318 10524.1 25
126.967 12970.6 31
148.9396 2265.1 5
190.9501 4190.1 10
200.9347 9135.6 22
200.9458 26791 65
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