ACCESSION: MSBNK-BAFG-CSL23111015476
RECORD_TITLE: Fluorescent brightener 363; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0kxr-3930000000-4ebe5beb0b917dd615cd
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0148 1.4 285
  51.0227 1.5 305
  62.0144 0.6 122
  63.0233 1.2 244
  65.0376 1 203
  75.0228 1.3 265
  76.0297 1.8 366
  77.0378 3.2 652
  88.0289 0.7 142
  89.0369 1.9 387
  91.0525 1.2 244
  101.0369 0.5 101
  102.036 1.5 305
  103.0387 0.7 142
  103.0496 0.5 101
  104.0497 0.7 142
  113.0365 0.5 101
  114.0352 1.3 265
  115.0535 0.9 183
  116.0486 0.7 142
  118.0413 0.5 101
  125.038 0.6 122
  126.0443 0.9 183
  128.0478 1 203
  129.0462 1.1 224
  130.0394 0.8 163
  130.0528 0.6 122
  131.0595 0.7 142
  137.0366 0.6 122
  138.0447 0.6 122
  139.0393 0.6 122
  140.0476 0.6 122
  150.0452 1.7 346
  151.053 3.1 632
  152.0482 2.1 428
  153.0566 0.5 101
  155.0609 1.4 285
  164.0484 3 611
  165.0647 1.2 244
  166.0607 0.4 81
  168.0673 0.4 81
  169.075 0.7 142
  176.0488 0.6 122
  177.0568 2.4 489
  178.0646 2 407
  179.0588 1.6 326
  180.0729 0.6 122
  190.0635 1.5 305
  191.0661 1.3 265
  192.0691 1.3 265
  193.0758 0.7 142
  203.0596 1.4 285
  204.0675 1.4 285
  205.076 4.9 999
  216.0673 0.9 183
  217.0763 1.6 326
  218.0839 4.6 937
  219.0899 2 407
  220.1075 0.5 101
//