ACCESSION: MSBNK-BAFG-CSL23111011619
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udi-0790000000-502eba8eb61ff4405036
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0236 0.6 12
  63.0223 0.7 15
  65.0386 0.7 15
  68.9971 0.7 15
  75.0222 0.8 17
  77.0378 2.4 51
  89.0384 1.2 25
  102.046 1.4 30
  113.0387 0.5 10
  115.0531 3.3 71
  125.0363 0.6 12
  126.0462 1.7 36
  127.0552 2.1 45
  128.0617 1.2 25
  137.0388 0.9 19
  139.053 3.6 77
  149.0393 1.2 25
  150.0467 7 150
  151.0564 7.5 161
  152.0625 6.4 137
  155.0501 0.8 17
  161.0405 0.7 15
  162.046 1.1 23
  163.0549 8 172
  164.0612 2.1 45
  165.0703 2.5 53
  174.0458 2.7 58
  175.0541 3.7 79
  176.0616 11.7 251
  177.0675 1 21
  178.08 1.2 25
  186.0463 2.4 51
  187.0544 12.8 275
  188.063 6.5 139
  189.0701 13.1 282
  198.0501 1.6 34
  199.0555 4.1 88
  200.0628 46.4 999
  201.0699 23.4 503
  202.0783 27.8 598
  203.0499 0.5 10
  210.044 0.7 15
  211.0539 6.9 148
  212.065 3.5 75
  213.0698 15.4 331
  214.0751 0.9 19
  215.0864 1.4 30
  223.0532 1 21
  224.0647 1.3 27
  229.0658 3.4 73
  242.0764 1.1 23
  258.0677 0.7 15
//