ACCESSION: MSBNK-BAFG-CSL23111011614
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-001r-0093000000-10464df13a3768206b2b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  178.0786 1.8 10
  184.051 1.8 10
  189.0714 5.1 29
  190.0783 3.6 20
  191.0866 2.8 16
  196.0539 2 11
  201.0685 2.3 13
  202.0783 26.4 151
  203.086 15.6 89
  213.0704 5.2 29
  214.0791 2.7 15
  215.0856 19.7 112
  218.0731 4.7 26
  229.0506 9.6 54
  230.0723 2.6 14
  231.0808 40.1 229
  233.0948 5.9 33
  241.0669 3.4 19
  242.0726 7.1 40
  243.0788 7.5 42
  245.0581 2.3 13
  247.0743 4.5 25
  258.068 16.3 93
  259.0757 34.2 195
  260.0844 7.9 45
  261.0897 10.1 57
  263.0701 2.1 12
  270.0648 1.9 10
  271.0766 41.7 238
  274.0624 2 11
  286.0637 6.8 38
  287.0713 133.3 763
  289.0865 69.3 396
  305.0798 11.7 66
  315.0649 15.8 90
  333.0765 174.5 999
//