ACCESSION: MSBNK-BAFG-CSL2311095077
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: 5-Aminofluorescein
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₁₃NO₅
CH$EXACT_MASS: 347.0794
CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35
CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2
CH$LINK: CAS 3326-34-9
CH$LINK: INCHIKEY GZAJOEGTZDUSKS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 8.159 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 348.0866
MS$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$SPLASH: splash10-0udj-0079000000-c3e1bb0ff46d423e3b9f
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  65.0431 1.2 12
  92.0509 1.8 19
  120.0452 1.9 20
  154.0652 1 10
  179.0846 1 10
  182.0591 1 10
  189.0697 1.3 13
  191.0809 1.3 13
  201.0694 2.8 29
  202.0766 4.3 45
  203.0849 2.1 22
  204.0803 1.5 15
  206.0952 1.9 20
  211.061 2.2 23
  213.0676 1 10
  217.0855 3.5 37
  218.0692 1 10
  218.0957 3.1 32
  219.0801 1.3 13
  228.0776 1.8 19
  229.0494 13.8 146
  230.093 3.1 32
  231.0799 5.1 54
  233.0822 2.5 26
  234.0894 2 21
  237.0524 1.3 13
  244.0735 1.2 12
  245.0823 1.6 17
  246.0905 13.6 144
  247.0764 2 21
  248.0701 1.3 13
  248.1057 2 21
  249.0824 1.9 20
  256.0748 3.1 32
  257.0614 3.8 40
  257.0817 2.2 23
  258.0747 7.9 83
  259.0738 6 63
  260.0744 2.3 24
  261.0742 1.6 17
  262.0873 5.4 57
  264.0624 1.3 13
  269.0591 1.4 14
  271.0759 3.2 34
  272.0678 1 10
  273.0771 6.5 69
  274.0847 13.8 146
  275.0705 4.2 44
  275.0916 3.8 40
  276.0994 6.9 73
  284.0679 1.4 14
  285.0564 4.7 49
  286.0608 1.7 18
  286.0852 22.2 235
  286.1227 1.4 14
  287.069 24 255
  288.0739 2.3 24
  289.0725 4.1 43
  301.0708 4.5 47
  302.0806 77.5 823
  303.099 1.3 13
  304.0963 52.9 562
  313.0508 2 21
  314.0536 1.2 12
  320.0896 3.1 32
  330.0732 9.1 96
  331.0832 1 10
  348.0862 94 999
//