ACCESSION: MSBNK-BAFG-CSL23111011620
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-0089000000-9569bc8ad5a9afdf7105
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  189.0692 2.3 11
  201.0696 2.4 11
  202.0779 11.5 56
  203.0855 7.5 36
  213.0719 3 14
  215.0867 8.8 43
  229.0512 4.2 20
  231.0828 18.7 91
  233.0967 2.7 13
  241.0668 2.4 11
  242.0743 4 19
  243.0782 2.6 12
  247.0739 2.9 14
  258.068 4.6 22
  259.0763 14.8 72
  260.0882 3.2 15
  261.0916 4.9 24
  271.0752 20 98
  286.0646 2.7 13
  287.0712 57.1 280
  289.0871 28.2 138
  305.0811 8.6 42
  315.0622 9.1 44
  332.0402 2.1 10
  333.0771 203.1 999
//