ACCESSION: MSBNK-EPA-ENTACT_AGILENT000864
RECORD_TITLE: Bromcresol green; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Bromcresol green
CH$NAME: DTXSID9044459
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₄Br₄O₅S
CH$EXACT_MASS: 693.7295458881
CH$SMILES: CC1=C(C=C(Br)C(O)=C1Br)C1(OS(=O)(=O)C2C=CC=CC1=2)C1C=C(Br)C(O)=C(Br)C=1C
CH$IUPAC: InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
CH$LINK: CAS 76-60-8
CH$LINK: INCHIKEY FRPHFZCDPYBUAU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6451

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 692.7222694364
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-0000009000-7413f3ec7a8c8dcb5cd3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.918886 1.031055 10
  612.796107 1.320195 13
  692.722269 99.999999 999
//