MassBank Record: SM824253



 Tetrabromobisphenol A; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM824253
RECORD_TITLE: Tetrabromobisphenol A; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8242

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$EXACT_MASS: 539.75708 CH$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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.309 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.0444 MS$FOCUSED_ION: PRECURSOR_M/Z 538.7498 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0000090000-39566314d0720c7842f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 288.8874 C9H7Br2O- 1 288.8869 1.58 366.8079 C8H6Br3N2- 1 366.8087 -2.05 444.8072 C14H8Br3O2- 1 444.808 -1.78 538.7498 C15H11Br4O2- 1 538.7498 0.01 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 288.8874 13012.7 99 366.8079 3372.7 25 444.8072 4313 33 538.7498 130085.9 999 //