ACCESSION: MSBNK-BAFG-CSL23111011623
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0udi-0290000000-c08b1c6d0819c8d66224
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  65.0382 0.7 9
  68.9961 1 14
  77.038 1.6 22
  102.0466 0.8 11
  115.0547 3 42
  127.0543 2.7 38
  128.0609 1.8 25
  131.0473 1.1 15
  139.0538 3.8 54
  140.0622 0.7 9
  151.0558 1.7 24
  152.0626 2.2 31
  155.0496 3 42
  163.0565 1 14
  165.0698 5.3 75
  168.0563 1.5 21
  176.0615 3.6 51
  177.0719 1.9 27
  178.0781 4.3 61
  181.0653 0.8 11
  183.0452 0.8 11
  184.0519 2.1 29
  187.0544 1.6 22
  188.0654 1.7 24
  189.0697 21.3 303
  190.0778 4.6 65
  191.0837 2.1 29
  199.0409 0.8 11
  200.0628 4.5 64
  201.07 11.5 163
  202.0784 70.1 999
  203.085 13.1 186
  204.0965 1 14
  205.0653 4 57
  213.0696 14.6 208
  214.0788 4.7 66
  215.0858 17.5 249
  217.0634 1.2 17
  218.0747 4.1 58
  225.0702 1 14
  226.0802 1 14
  229.0632 8.9 126
  230.0736 4 57
  231.0817 20.2 287
  232.0921 0.8 11
  233.057 1 14
  233.095 1.3 18
  234.0684 1.7 24
  241.0677 1.7 24
  242.0742 6.8 96
  243.0839 4.8 68
  244.0905 0.9 12
  245.0599 3.2 45
  247.0799 1.1 15
  258.0676 21.7 309
  259.0477 0.7 9
  259.0758 16.2 230
  260.0852 2.5 35
  261.0631 0.9 12
  261.0927 1.2 17
  269.059 1.6 22
  270.076 0.9 12
  271.0753 11 156
  285.0551 1.3 18
  286.0611 2.8 39
  287.0704 23.9 340
  289.0865 2.3 32
  315.0715 1.1 15
//