ACCESSION: MSBNK-BAFG-CSL23111016849
RECORD_TITLE: Brilliant Blue FCF; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00di-0593100000-a89468621ec81079ee22
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  120.0423 1.9 441
  171.0108 2.8 650
  178.0662 0.5 116
  180.0565 1 232
  180.0837 0.6 139
  192.0803 0.6 139
  208.0753 0.8 185
  236.1048 0.8 185
  240.09 0.7 162
  268.1127 1.7 394
  272.0369 4.3 999
  281.1035 0.4 92
  284.1437 2.3 534
  297.138 1.2 278
  311.1549 1.5 348
  312.1615 0.8 185
  327.1867 0.6 139
  377.0963 1.6 371
  393.1222 0.7 162
  454.1442 0.6 139
  483.172 0.4 92
  497.187 0.8 185
  563.1221 0.8 185
//