ACCESSION: MSBNK-LCSB-LU119703
RECORD_TITLE: PharmaGSID_48518; 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 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 8563
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8559
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 2140325
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$SPLASH: splash10-0a4i-0910000000-d61734ad5dd52286e09b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.55
  68.9791 C3HS+ 1 68.9793 -2.88
  81.0335 C5H5O+ 2 81.0335 -0.4
  83.0127 C4H3O2+ 2 83.0128 -0.08
  84.0028 C4H4S+ 2 84.0028 0.22
  85.0107 C4H5S+ 2 85.0106 0.25
  86.9899 C3H3OS+ 2 86.9899 -0.13
  97.0108 C5H5S+ 2 97.0106 1.09
  102.9671 C3H3S2+ 2 102.9671 0.03
  109.0107 C6H5S+ 2 109.0106 0.18
  116.9827 C4H5S2+ 2 116.9827 -0.13
  123.9978 C6H4OS+ 2 123.9977 0.45
  125.0055 C6H5OS+ 2 125.0056 -0.32
  126.9673 C5H3S2+ 2 126.9671 2
  127.0215 C6H7OS+ 2 127.0212 2.49
  144.9775 C5H5OS2+ 3 144.9776 -1.01
  154.9619 C6H3OS2+ 3 154.962 -0.25
  172.9726 C6H5O2S2+ 4 172.9725 0.23
  200.9347 C7H3BrFO+ 4 200.9346 0.56
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0385 37375.9 39
  68.9791 4121.6 4
  81.0335 8608.6 9
  83.0127 10961.2 11
  84.0028 8763.1 9
  85.0107 3624.9 3
  86.9899 7306.5 7
  97.0108 23103.7 24
  102.9671 27501.8 28
  109.0107 947410.1 999
  116.9827 6684.2 7
  123.9978 2074.3 2
  125.0055 5547.4 5
  126.9673 9125.3 9
  127.0215 2095.2 2
  144.9775 24894.7 26
  154.9619 74137.5 78
  172.9726 81787.3 86
  200.9347 163811.3 172
//