ACCESSION: MSBNK-BAFG-CSL23111011625
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-0970000000-211e98cc3c37a171e009
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  51.022 0.8 16
  63.0223 0.5 10
  68.9957 0.7 14
  74.015 0.6 12
  75.022 1.1 22
  76.0296 0.6 12
  77.0379 2.5 50
  78.0463 0.6 12
  87.0227 0.7 14
  89.0389 1.6 32
  98.0153 0.6 12
  99.0227 0.5 10
  101.0383 0.8 16
  102.0467 2.1 42
  113.0363 1 20
  115.0545 2.8 56
  122.0149 0.6 12
  124.0275 0.7 14
  125.0395 0.9 18
  126.0454 2.7 54
  127.0537 1.5 30
  128.0598 0.7 14
  137.0397 0.7 14
  139.0522 3.8 76
  149.0396 2.3 46
  150.0462 5.7 114
  151.0551 9.7 194
  152.0622 6.8 136
  161.0384 1.4 28
  162.0474 2.5 50
  163.0541 9.7 194
  164.0602 1.9 38
  165.0695 2.3 46
  174.0464 4.8 96
  175.0547 5.6 112
  176.0613 11.2 224
  185.0377 1.8 36
  186.051 2.5 50
  187.0539 17.7 355
  188.0616 5.8 116
  189.0701 9.4 188
  198.0455 2.7 54
  199.0548 7.1 142
  200.0626 49.8 999
  201.07 17.8 357
  202.0776 13.8 276
  209.0427 0.8 16
  210.0472 0.9 18
  211.0532 9.7 194
  212.0628 3.7 74
  213.0696 13.3 266
  222.0429 0.8 16
  223.0536 0.7 14
  224.0658 1.1 22
  229.0659 1.8 36
  258.0673 0.6 12
//