ACCESSION: MSBNK-BAFG-CSL23111011621
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0k9i-0190000000-d00213a3521253f264eb
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  65.0383 0.9 11
  68.9974 1.4 17
  77.038 1.5 19
  115.0545 2.2 27
  127.0553 1.9 24
  128.061 1.1 13
  131.05 1.5 19
  139.0536 4.3 54
  140.0635 1.1 13
  152.0623 1.3 16
  155.0491 2.8 35
  165.0696 3.6 45
  168.0567 2.3 29
  176.0634 2.6 33
  177.0698 1.4 17
  178.0794 3.8 48
  181.0629 1.3 16
  183.0437 1.1 13
  184.051 3.1 39
  189.0704 16 203
  190.0777 7 88
  191.086 4.2 53
  196.0554 1.6 20
  199.0412 1.1 13
  200.0617 2.5 31
  201.0693 8.2 104
  202.0777 73.4 931
  203.0855 22 279
  204.0939 2.3 29
  205.0643 3.4 43
  211.0406 0.9 11
  213.07 12.2 154
  214.0765 4 50
  215.0855 27.1 344
  217.0673 1.6 20
  218.0728 7.5 95
  221.0602 1.4 17
  225.0715 1.8 22
  226.0774 1.3 16
  229.0541 12.3 156
  230.0722 5.1 64
  231.0813 46.3 587
  232.087 1.7 21
  233.0617 2.1 26
  233.0951 7 88
  234.067 3 38
  241.0648 3.8 48
  242.0717 12.2 154
  243.0814 8.4 106
  244.0882 2.3 29
  245.0611 2.2 27
  247.0742 4.2 53
  253.0669 0.9 11
  257.0594 1.2 15
  258.067 29 368
  259.0757 34.5 437
  260.0825 8.2 104
  261.0898 7.1 90
  263.0717 1 12
  269.064 3.1 39
  270.073 2.4 30
  271.0756 27.4 347
  274.0657 2.1 26
  285.0581 1.7 21
  286.0634 7.8 99
  287.0712 78.7 999
  289.0861 24.4 309
  305.0814 2 25
  315.0646 8.1 102
  333.0752 15.5 196
//