ACCESSION: MSBNK-BAFG-CSL23111015479
RECORD_TITLE: Fluorescent brightener 363; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-6910000000-8c6ef7564cbb3535efeb
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0155 1.8 946
  51.0238 1.8 946
  62.0169 1 525
  63.0232 1.2 630
  65.0378 0.6 315
  74.0147 0.8 420
  75.0227 1.6 841
  76.0292 1.4 736
  77.0377 1.8 946
  89.0364 1.8 946
  90.0461 0.5 262
  91.0515 0.7 368
  101.0378 0.6 315
  102.0329 0.7 368
  103.0404 0.6 315
  104.0484 0.4 210
  113.0361 0.6 315
  114.0334 0.9 473
  115.0394 0.5 262
  125.0377 0.9 473
  126.0449 0.4 210
  137.0373 0.4 210
  140.0491 0.6 315
  149.037 0.5 262
  150.0451 1.9 999
  151.0529 1.5 788
  152.0474 0.5 262
  155.0598 0.4 210
  163.0417 0.5 262
  164.0494 1.9 999
  164.0629 0.6 315
  166.0605 0.4 210
  176.0514 0.5 262
  177.0573 1.9 999
  179.0601 0.7 368
  190.0657 1.5 788
  191.0657 0.8 420
  203.0595 1.3 683
  216.0658 0.7 368
  217.0767 1.2 630
  218.0848 0.9 473
//