ACCESSION: MSBNK-ACES_SU-AS000023
RECORD_TITLE: 3,3,5,5-Tetrabromobisphenol A; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: 3,3,5,5-Tetrabromobisphenol A
CH$NAME: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
CH$COMPOUND_CLASS: Halogenated Polyaromatics; Benzene Derivatives; Biphenyl Compounds; Polybrominated Biphenyls; Bisphenols; Bromobisphenols; Flame retardants
CH$FORMULA: C₁₅H₁₂Br₄O₂
CH$EXACT_MASS: 539.7571
CH$SMILES: BrC=1C=C(C=C(Br)C1O)C(C2=CC(Br)=C(O)C(Br)=C2)(C)C
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.832400
AC$CHROMATOGRAPHY: UOA_RTI 776.9700
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 78.91890
MS$FOCUSED_ION: PRECURSOR_M/Z 538.7506
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-004l-9020060000-70f74fa00fb54e88072d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.9189 67247 999
  80.91692 16413 244
  97.41287 1575 23
  134.46782 1624 24
  210.12175 2980 44
  210.13647 14647 218
  210.15118 3320 49
  271.97409 1553 23
  280.56705 1571 23
  290.88477 2197 33
  320.43054 1651 25
  498.87955 1874 28
  498.9259 1629 24
  538.75098 19376 288
  539.75244 3531 52
  540.74994 42456 631
//