ACCESSION: MSBNK-LCSB-LU049553
RECORD_TITLE: 3,3`,5,5`-Tetrabromobisphenol A; 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 495
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 5494
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5491
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3,3',5,5'-Tetrabromobisphenol A
CH$NAME: Tetrabromobisphenol A
CH$NAME: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂Br₄O₂
CH$EXACT_MASS: 539.7571
CH$SMILES: CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1
CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
CH$LINK: CAS 79-94-7
CH$LINK: CHEBI 33217
CH$LINK: KEGG C13620
CH$LINK: PUBCHEM CID:6618
CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6366

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 19.390 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 542.7457
MS$FOCUSED_ION: PRECURSOR_M/Z 538.7498
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1633853.004883
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$SPLASH: splash10-004i-9000000000-8b18eb80237e47cae248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9189 Br- 1 78.9189 0.12
  168.9294 C6H2BrO- 1 168.9295 -0.32
  248.8558 C6H3Br2O- 1 248.8556 0.82
  288.887 C9H7Br2O- 1 288.8869 0.43
  299.8791 C10H6Br2O- 1 299.8791 0.15
  339.874 C12H6Br2O2- 1 339.874 0.03
  351.8743 C13H6Br2O2- 1 351.874 0.9
  415.8046 C13H7Br3O- 1 415.8052 -1.61
  431.8 C13H7Br3O2- 1 431.8002 -0.29
  443.8008 C14H7Br3O2- 1 443.8002 1.52
  444.8083 C14H8Br3O2- 1 444.808 0.8
  538.7501 C15H11Br4O2- 1 538.7498 0.49
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.9189 974565.6 999
  168.9294 12907.8 13
  248.8558 4912.9 5
  288.887 81393.3 83
  299.8791 7807.9 8
  339.874 13106.5 13
  351.8743 2533.3 2
  415.8046 9747 9
  431.8 9209.5 9
  443.8008 6651.8 6
  444.8083 13908.8 14
  538.7501 3683.3 3
//