MassBank Record: MSBNK-MSSJ-MSJ00480
ACCESSION: MSBNK-MSSJ-MSJ00480
RECORD_TITLE: Tetrabromobisphenol A; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
DATE: 2021.01.24
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 MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 542.745711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-2010910000-466b7d40ede3d74eff80
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
78.9193 55.664 549
80.9173 58.418 576
288.8898 12.275 121
290.8878 50.02 493
291.8913 14.18 140
292.8858 14.567 144
417.8076 92.271 909
418.8111 43.577 430
419.8056 101.353 999
420.8091 42.282 417
445.803 47.662 470
446.8076 40.177 396
447.8018 59.588 587
448.8058 40.904 403
542.7518 51.59 509
543.7553 37.062 365
//