ACCESSION: MSBNK-BAFG-CSL23111011626
RECORD_TITLE: Fluorescein; 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$NAME: Fluorescein
CH$COMPOUND_CLASS: Industrial_process; Pharmaceutical
CH$FORMULA: C₂₀H₁₂O₅
CH$EXACT_MASS: 332.0685
CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
CH$LINK: CAS 2321-07-5
CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 9.527 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 333.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-0490000000-852e5b997f2baa4e38db
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  68.9972 1.3 14
  77.0383 3.1 33
  102.0471 1.6 17
  115.0535 4.5 49
  126.0466 1.6 17
  127.054 3.5 38
  128.0616 2.9 31
  131.0511 1 10
  139.0542 5.3 57
  150.0457 2.2 24
  151.0543 5.7 62
  152.0629 8 87
  155.0504 2.6 28
  163.0528 5 54
  164.0611 2.5 27
  165.0708 4.8 52
  175.0573 1.6 17
  176.0614 14.2 155
  177.069 2.3 25
  178.0797 4 43
  187.0532 5.9 64
  188.0627 6.4 70
  189.0701 31.6 345
  190.0786 1.3 14
  199.054 1.3 14
  200.0624 27 295
  201.0698 35 382
  202.078 91.3 999
  203.0863 4.6 50
  205.0661 3.4 37
  211.055 3 32
  212.0621 2.3 25
  213.0708 31.3 342
  214.079 2.7 29
  215.0857 7.7 84
  218.0738 1.2 13
  224.0615 1.9 20
  226.0791 1.1 12
  229.0651 10.9 119
  230.0739 2.2 24
  231.082 5.3 57
  241.0633 1.1 12
  242.0734 5.2 56
  243.08 1 10
  245.0635 1.2 13
  257.0667 1 10
  258.0681 12 131
  259.0769 2.5 27
  269.0603 1.7 18
  287.07 1.5 16
//