ACCESSION: MSBNK-BAFG-CSL23111016844
RECORD_TITLE: Brilliant Blue FCF; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Brilliant Blue FCF
CH$COMPOUND_CLASS: Food_additive; Pigment
CH$FORMULA: C₃₇H₃₇N₂O₉S₃⁺
CH$EXACT_MASS: 749.1656
CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O
CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1
CH$LINK: CAS 3844-45-9
CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.077 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 749.1656
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01c9-0490000000-c9fa590d0ad7f3bb3c61
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  77.0374 0.5 134
  92.0478 0.4 108
  120.0423 1.1 297
  151.0537 0.5 134
  152.0622 1.6 432
  171.0098 0.6 161
  180.055 1.8 485
  180.0821 0.4 108
  192.0818 0.5 134
  208.0792 0.4 108
  239.0845 2 539
  240.0926 0.8 216
  241.1003 0.6 161
  254.0958 0.4 108
  255.1037 0.5 134
  267.0999 0.7 188
  268.1119 3.7 999
  269.1186 0.5 134
  272.0412 0.8 216
  282.1241 0.7 188
  284.1413 0.9 242
  295.1309 0.8 216
  296.1305 0.4 108
  311.1553 0.8 216
//