ACCESSION: MSBNK-BAFG-CSL23111015475
RECORD_TITLE: Fluorescent brightener 363; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0w4i-5920000000-618c02ecaca3fd47c347
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  49.0072 0.4 133
  50.0155 2.1 699
  51.0232 1.6 532
  62.0148 0.7 233
  63.0225 1.6 532
  65.0387 0.5 166
  74.015 0.7 233
  75.0218 1.1 366
  76.0302 2.1 699
  77.0372 3 999
  88.0271 0.5 166
  89.0378 1.9 632
  90.0442 0.7 233
  91.0526 0.6 199
  102.0316 1 333
  102.0443 0.5 166
  103.0393 0.8 266
  114.0332 0.4 133
  115.0424 0.7 233
  116.0459 0.9 299
  125.0393 0.6 199
  126.0443 0.6 199
  128.048 0.4 133
  129.0455 1 333
  130.0408 0.7 233
  137.0373 0.6 199
  140.0483 0.4 133
  149.0367 0.6 199
  150.0452 2.1 699
  151.055 2.7 899
  152.0493 0.6 199
  152.0588 1.2 399
  153.0431 0.5 166
  153.0559 0.4 133
  155.0612 0.6 199
  163.0526 0.6 199
  164.0493 2.8 932
  165.0697 0.9 299
  166.063 0.5 166
  176.051 0.6 199
  177.0576 1.4 466
  178.0633 0.8 266
  179.0597 1.2 399
  180.0658 0.5 166
  189.0503 0.4 133
  190.066 1.1 366
  191.0653 1.1 366
  192.0684 1.4 466
  203.0605 1.4 466
  204.0688 1 333
  205.0763 1.1 366
  216.0689 0.8 266
  217.0755 1 333
  218.083 2.8 932
  219.0907 0.7 233
//