ACCESSION: MSBNK-BAFG-CSL23111015487
RECORD_TITLE: Fluorescent brightener 363; LC-ESI-QTOF; MS2; 100 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$NAME: Fluorescent brightener 363
CH$COMPOUND_CLASS: Pigment
CH$FORMULA: C₁₉H₁₉N₂O₄S⁺
CH$EXACT_MASS: 371.106
CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1
CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1
CH$LINK: CAS 95078-19-6
CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 8.155 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 371.106
MS$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$SPLASH: splash10-0aor-2690000000-34861b80522cc72b8201
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0235 0.9 65
  63.0229 0.9 65
  76.0295 1.6 115
  77.0372 3.1 224
  89.0372 1.4 101
  90.0454 0.8 57
  91.052 1.8 130
  102.032 1.3 94
  102.045 1 72
  103.0408 0.9 65
  104.0482 0.9 65
  116.0483 0.9 65
  118.0394 0.8 57
  129.0451 1 72
  130.0508 0.9 65
  151.0528 3.2 231
  153.0588 1.1 79
  155.0624 0.9 65
  164.0493 3.4 246
  165.0559 1.2 86
  165.0683 0.8 57
  168.07 0.9 65
  169.0752 1 72
  177.0583 1.4 101
  178.0645 3.1 224
  179.0606 1.9 137
  180.0689 1.9 137
  190.0645 0.7 50
  191.0666 1.5 108
  192.0722 1.7 123
  193.0531 0.7 50
  193.0759 1.5 108
  194.0848 1.2 86
  203.059 1.9 137
  204.0681 2.1 152
  205.0751 13.8 999
  206.0833 2.1 152
  217.0736 1 72
  218.0835 5.2 376
  219.0908 10.1 731
  220.0993 4.7 340
  221.0492 1.2 86
  232.0628 0.9 65
  233.0695 1.3 94
  261.0644 0.8 57
  262.0754 1.2 86
//