ACCESSION: MSBNK-BAFG-CSL23111015474
RECORD_TITLE: Fluorescent brightener 363; 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$NAME: Fluorescent brightener 363
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-0avi-0390000000-174e81b6ee2080a65709
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  76.0297 1.4 86
  77.0372 2.2 136
  89.0376 1 62
  91.0515 1.2 74
  102.0443 0.8 49
  104.0469 0.9 55
  129.0438 1.1 68
  131.0589 1 62
  151.053 1.8 111
  159.0416 0.9 55
  164.0487 1.4 86
  165.0568 1.7 105
  169.0767 0.8 49
  177.0582 1 62
  178.0642 1.8 111
  179.0636 2 124
  180.0713 1.6 99
  191.0611 1.8 111
  192.0678 0.8 49
  193.0758 1 62
  194.0834 1.2 74
  203.0616 1 62
  204.0705 1.6 99
  205.0751 16.1 999
  206.0829 2.9 179
  217.0753 0.9 55
  218.0834 4.2 260
  219.0914 13.4 831
  220.0994 10.5 651
  221.0454 1.2 74
  233.0717 2.5 155
  234.0747 1.7 105
  247.0503 0.8 49
  248.0933 0.8 49
  261.0681 2.2 136
  262.0717 2.6 161
  277.096 1.2 74
//