ACCESSION: MSBNK-BAFG-CSL23111015483
RECORD_TITLE: Fluorescent brightener 363; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0lfr-2970000000-f2a29c25d4aae7147cf7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0151 1.1 90
  51.0235 0.9 74
  63.0222 0.8 66
  65.038 0.6 49
  75.0205 0.7 57
  76.03 2.2 181
  77.0376 3.5 288
  89.0374 1.4 115
  91.0526 1.5 123
  102.0421 2.2 181
  103.0396 1 82
  104.0475 0.8 66
  118.0396 0.7 57
  128.0496 0.8 66
  129.0438 1.4 115
  130.0386 1.1 90
  130.0525 0.7 57
  131.0582 1 82
  138.0462 1.2 99
  140.049 0.8 66
  150.0459 1.1 90
  151.0548 4.1 338
  152.0605 0.8 66
  153.0565 1.1 90
  155.0596 0.8 66
  164.0499 3.9 321
  165.0536 0.8 66
  168.0677 0.8 66
  169.0751 0.9 74
  177.0569 2.6 214
  178.0653 2.7 222
  179.0597 2.2 181
  180.0675 1.2 99
  190.0578 1 82
  191.0724 1.5 123
  192.0689 1.9 156
  193.077 1.9 156
  194.0873 0.7 57
  203.0585 2.1 173
  204.0671 2.6 214
  205.0754 12.1 999
  206.082 0.8 66
  216.0666 0.7 57
  217.0779 1.5 123
  218.0839 7.3 602
  219.0907 6.1 503
  220.0982 1.7 140
  232.0631 0.6 49
//