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MassBank Record: MSBNK-MSSJ-MSJ00481

Tetrabromobisphenol A; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00481
RECORD_TITLE: Tetrabromobisphenol A; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2021.03.23
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 542.74571
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-017i-8010900000-8e082f881f279e5a7182
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9194 73.49 956
  80.9173 76.78 999
  290.8882 20.92 272
  417.8082 47.45 617
  418.8115 27.70 360
  419.8062 54.14 704
  420.8097 26.07 339
//

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