ACCESSION: MSBNK-BAFG-CSL23111011617
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udi-0590000000-d6e80a9c1340f5898571
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.0212 0.5 10
  65.038 0.5 10
  68.9961 1 20
  77.0376 3.1 63
  89.0382 1 20
  101.0396 0.8 16
  102.0453 1.6 32
  115.0535 3.5 71
  126.0464 1.5 30
  127.0541 2.5 51
  128.0613 1.5 30
  137.0316 0.9 18
  139.0534 3.6 73
  149.038 0.7 14
  150.0467 2.9 59
  151.0548 6.9 141
  152.0622 7 143
  155.0505 1.1 22
  162.0454 1 20
  163.0549 6.3 129
  164.0604 1.5 30
  165.0693 3 61
  174.0472 1 20
  175.0565 3.5 71
  176.0617 12.8 262
  177.066 1.3 26
  178.0783 1.9 38
  181.0631 0.5 10
  186.0479 0.7 14
  187.0552 9 184
  188.063 5.6 114
  189.0697 18.9 387
  198.0458 0.5 10
  199.0541 2.2 45
  200.0622 30.2 619
  201.0702 25.1 514
  202.0782 48.7 999
  203.0865 1.3 26
  205.0626 2.1 43
  211.0527 5.3 108
  212.0657 1.9 38
  213.0703 22.1 453
  214.0746 0.9 18
  215.0842 2.4 49
  218.0748 0.6 12
  221.0615 0.6 12
  224.0607 1.3 26
  229.0638 6.4 131
  230.0756 1 20
  231.0777 1.5 30
  242.071 1.5 30
  258.0674 3.4 69
  287.0682 0.7 14
//