ACCESSION: MSBNK-LCSB-LU119705
RECORD_TITLE: PharmaGSID_48518; LC-ESI-QFT; MS2; CE: 75; 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 8524
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8522
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 852681.3125
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$SPLASH: splash10-0aor-5910000000-aeae1361383b335da53b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.15
  68.9793 C3HS+ 1 68.9793 -0.12
  82.995 C4H3S+ 2 82.995 -0.12
  83.0126 C4H3O2+ 1 83.0128 -2.47
  84.0027 C4H4S+ 2 84.0028 -0.96
  86.9899 C3H3OS+ 2 86.9899 -0.3
  94.0213 C6H3F+ 1 94.0213 0.05
  97.0109 C5H5S+ 2 97.0106 2.51
  102.967 C3H3S2+ 2 102.9671 -1.01
  108.0029 C6H4S+ 2 108.0028 0.5
  109.0108 C6H5S+ 2 109.0106 0.95
  112.032 C6H5FO+ 2 112.0319 0.84
  126.967 C5H3S2+ 2 126.9671 -0.89
  154.9617 C6H3OS2+ 3 154.962 -1.53
  172.9399 C5FNOS2+ 2 172.94 -0.48
  190.9503 C6H5BrFO+ 5 190.9502 0.17
  200.9346 C7H3BrFO+ 4 200.9346 0.02
  200.9457 C3H8BrNO2S+ 5 200.9454 1.88
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0386 354013.8 531
  68.9793 38949.4 58
  82.995 7554.7 11
  83.0126 2333.5 3
  84.0027 4747.5 7
  86.9899 3703.5 5
  94.0213 13292.9 19
  97.0109 14228.7 21
  102.967 7551.5 11
  108.0029 16573.6 24
  109.0108 665117.4 999
  112.032 12383.8 18
  126.967 13762.2 20
  154.9617 7032.7 10
  172.9399 3574.4 5
  190.9503 4647.2 6
  200.9346 38037.5 57
  200.9457 47809.8 71
//