ACCESSION: MSBNK-EPA-ENTACT_AGILENT002505
RECORD_TITLE: Bromophenol blue; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Bromophenol blue
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₀Br₄O₅S
CH$EXACT_MASS: 665.6982457605
CH$SMILES: OC1C(Br)=CC(=CC=1Br)C1(OS(=O)(=O)C2C=CC=CC1=2)C1=CC(Br)=C(O)C(Br)=C1
CH$IUPAC: InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
CH$LINK: CAS 115-39-9
CH$LINK: INCHIKEY UDSAIICHUKSCKT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8272

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 664.6909693088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-0000039000-8c88b7b3b20d383eac78
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.918886 4.048579 40
  248.855614 6.98338 69
  520.712377 1.010615 10
  585.705594 1.956556 19
  585.772631 39.465035 394
  664.690969 100 999
//