MassBank Record: MSBNK-MSSJ-MSJ00479
ACCESSION: MSBNK-MSSJ-MSJ00479
RECORD_TITLE: Tetrabromobisphenol A; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
DATE: 2020.10.28
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 40 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$SPLASH: splash10-0007-1010960000-4d5d07a189e3fe76ed45
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
78.9194 36.278 126
80.9174 37.7888 132
288.8899 12.7217 44
290.888 51.3527 179
291.8914 12.1257 42
292.8859 14.304 50
417.8076 61.5802 215
418.8111 16.4392 57
419.8056 63.8404 222
420.8091 15.9069 55
445.8029 79.7965 278
446.8074 51.7183 180
447.8013 90.9444 317
448.8055 52.1609 182
527.7282 26.1404 91
542.7512 286.7331 999
//