ACCESSION: MSBNK-LCSB-LU119702
RECORD_TITLE: PharmaGSID_48518; 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 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 8597
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8592
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 746741.0625
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: splash10-0kmi-0910000000-00f341187c7d756d24fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.27
81.0335 C5H5O+ 2 81.0335 -0.11
83.0126 C4H3O2+ 1 83.0128 -1.55
85.0106 C4H5S+ 2 85.0106 -0.82
86.9899 C3H3OS+ 2 86.9899 -0.66
97.0107 C5H5S+ 2 97.0106 0.23
102.9671 C3H3S2+ 2 102.9671 -0.04
109.0107 C6H5S+ 2 109.0106 0.39
116.9826 C4H5S2+ 2 116.9827 -0.59
123.9978 C6H4OS+ 2 123.9977 0.14
125.0056 C6H5OS+ 2 125.0056 0.53
126.967 C5H3S2+ 2 126.9671 -0.17
144.9776 C5H5OS2+ 3 144.9776 -0.49
154.962 C6H3OS2+ 3 154.962 0.14
172.9726 C6H5O2S2+ 4 172.9725 0.31
200.9347 C7H3BrFO+ 4 200.9346 0.71
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
65.0386 3712.7 10
81.0335 5168.3 13
83.0126 6995.7 18
85.0106 4292.4 11
86.9899 4084.2 11
97.0107 19177.2 51
102.9671 21784.7 58
109.0107 294110.4 793
116.9826 6001 16
123.9978 2426.7 6
125.0056 6159.7 16
126.967 5847.5 15
144.9776 27824.2 75
154.962 86056.2 232
172.9726 370150.3 999
200.9347 177743.1 479
//
