ACCESSION: MSBNK-MSSJ-MSJ00475
RECORD_TITLE: Tetrabromobisphenol A; ESI-QTOF; MS; NEGATIVE
DATE: 2021.03.24
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Tetrabromobisphenol A
CH$COMPOUND_CLASS: Non-natural product; Bromobisphenol
CH$FORMULA: C₁₅H₁₂Br₄O₂
CH$EXACT_MASS: 539.75708
CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br
CH$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$LINK: CHEMSPIDER 6366
CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6618

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0006-0000090000-374b4238cf88a84aaba0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  538.7572 784 185
  540.7548 2953 696
  541.7586 516 122
  542.7527 4236 999
  543.7567 751 177
  544.751 2866 676
  545.7547 490 116
  546.7495 762 180
//