ACCESSION: MSBNK-EPA-ENTACT_AGILENT000863
RECORD_TITLE: Bromcresol green; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-9001351000-94d254320d6fbeb4a90e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  78.918886 99.999997 999
  79.957363 12.976839 129
  80.965188 3.722072 37
  262.871264 5.105205 51
  262.898545 1.231954 12
  290.025443 1.124224 11
  343.978493 1.256642 12
  348.046178 2.071502 20
  360.986966 1.128855 11
  373.994791 3.71361 37
  375.002616 2.201233 21
  375.033268 2.142796 21
  376.041093 2.87707 28
  377.048918 1.979581 19
  424.948866 2.792111 27
  425.956691 2.128739 21
  426.964516 7.981069 79
  439.935956 1.004967 10
  440.943781 1.869939 18
  452.943781 3.418036 34
  453.920954 1.03333 10
  453.951606 2.333397 23
  454.928779 3.814736 38
  454.959431 10.371802 103
  455.967256 4.068805 40
  504.875029 1.935733 19
  518.808386 1.12833 11
  518.854294 6.976283 69
  519.862119 16.851192 168
  532.839292 3.962 39
  532.869944 4.367554 43
  533.847117 1.371015 13
  533.877769 1.594931 15
  534.885594 18.653332 186
  548.834207 4.728252 47
  598.780456 4.494559 44
  612.796107 3.009042 30
  613.803932 10.820099 108
  644.628369 1.610936 16
  692.722269 4.50282 44
//