ACCESSION: MSBNK-BAFG-CSL23111016851
RECORD_TITLE: Brilliant Blue FCF; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00di-0394120000-f9da9edb49798e1d61dc
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  120.0429 1.2 171
  171.01 3.4 485
  192.0779 1.1 156
  208.0733 0.6 85
  208.111 0.6 85
  236.1067 1.1 156
  268.1138 0.9 128
  272.0368 7 999
  284.1421 3.4 485
  296.1094 0.5 71
  297.1374 1 142
  306.0789 1.3 185
  311.1531 1.1 156
  312.1602 2.3 328
  327.1836 0.8 114
  377.0981 1.2 171
  393.1255 1.3 185
  454.1481 1.1 156
  483.1692 0.9 128
  563.1294 3 428
  577.1415 0.5 71
  579.174 0.5 71
//