MassBank Record: MSBNK-BAFG-CSL23111016856
ACCESSION: MSBNK-BAFG-CSL23111016856
RECORD_TITLE: Brilliant Blue FCF; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-03k9-0477690200-b21fc0d4dd38925e176e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
120.0436 0.9 108
171.0105 3.9 469
192.0793 0.8 96
236.1099 1.2 144
272.0369 4.7 565
284.1422 3.1 373
288.0713 0.5 60
297.1366 0.6 72
306.0784 3 361
311.1506 1 120
312.1603 3.3 397
327.183 0.8 96
377.0975 0.9 108
393.1265 1.3 156
407.1408 1 120
454.1448 1 120
458.0699 2.1 252
483.1707 2 240
497.1874 1.7 204
498.2009 0.7 84
563.1294 8.3 999
577.1477 1 120
579.1621 2.3 276
749.1726 2.9 349
//
system version 2.2.7-hotfix1