ACCESSION: MSBNK-BAFG-CSL23111011627
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-0390000000-e50e38142f7e8c01714d
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  68.9969 1.5 14
  77.0385 2.4 23
  102.045 1.1 10
  115.0539 4.1 40
  127.0545 3.3 32
  128.0614 3.4 33
  131.0503 1.1 10
  139.054 4.9 48
  151.054 3.9 38
  152.0608 5.3 52
  155.0486 2.6 25
  163.053 2.4 23
  164.0616 1.8 17
  165.0693 6.1 59
  175.054 1.1 10
  176.0625 9.5 93
  177.0683 2.3 22
  178.0772 5.3 52
  184.0568 1.8 17
  187.0533 3.8 37
  188.0607 3.1 30
  189.0702 34.8 342
  190.0785 2.7 26
  200.0621 9.6 94
  201.0694 22.7 223
  202.078 101.6 999
  203.0857 10 98
  205.0636 6.4 62
  211.0538 1.9 18
  212.0646 1.7 16
  213.0703 28 275
  214.0784 3.5 34
  215.0852 13.2 129
  218.0717 3.1 30
  224.0618 1.7 16
  229.064 13.2 129
  230.0752 3.9 38
  231.0796 14.8 145
  234.0641 1.2 11
  241.0638 1.2 11
  242.0723 8.2 80
  243.0782 2.9 28
  245.0592 2.5 24
  247.0711 1 9
  253.068 1.1 10
  257.0612 1.7 16
  258.0677 19 186
  259.0756 9.5 93
  260.081 1.3 12
  269.0608 2.1 20
  271.0761 3.7 36
  285.0531 1 9
  287.0709 9.7 95
//