ACCESSION: MSBNK-BAFG-CSL2311095078
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udr-1920000000-29a72620b9a37e8b2677
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  65.0445 0.9 54
  74.0192 0.9 54
  75.0246 1.2 73
  76.033 0.5 30
  77.0419 2.3 140
  86.0165 0.9 54
  87.0244 1 60
  89.0406 2 121
  98.0167 1.4 85
  99.0248 1 60
  100.0293 0.5 30
  101.0397 0.5 30
  102.0479 1 60
  110.0161 0.5 30
  113.0392 1 60
  115.0545 2 121
  122.0164 0.9 54
  123.0214 0.9 54
  125.039 0.9 54
  126.0478 2.4 146
  127.0552 1.3 79
  137.0385 1 60
  139.0547 1.9 115
  139.0685 0.5 30
  149.0377 2.7 164
  150.0457 8.5 517
  150.0734 0.5 30
  151.0541 4.9 298
  152.0616 2.7 164
  161.0395 1.9 115
  162.048 2.1 127
  163.0541 10.4 633
  164.0584 1.9 115
  165.0714 0.6 36
  174.0463 6.2 377
  175.0535 3.2 194
  176.0623 4 243
  177.059 0.4 24
  185.0385 1.4 85
  186.0472 3 182
  187.0545 12.7 773
  188.0615 5.3 322
  189.0693 6.5 395
  190.0679 1.7 103
  198.0453 4.7 286
  199.056 5.1 310
  200.0631 16.4 999
  201.0683 3 182
  202.0748 1.6 97
  209.0435 0.5 30
  210.0455 0.6 36
  211.0535 2.9 176
  212.0519 2.3 140
  213.0706 0.9 54
  214.0655 2 121
  225.0592 0.8 48
  227.07 0.6 36
//