ACCESSION: MSBNK-BAFG-CSL2311095086
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-0udi-0970000000-f597006d65ce1e8af588
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  65.0433 1.2 46
  69.0026 0.6 23
  75.0296 0.6 23
  76.0355 0.4 15
  77.0413 2 78
  81.0367 0.6 23
  89.041 0.6 23
  99.0231 0.4 15
  101.0404 0.6 23
  102.0474 0.8 31
  103.0548 0.4 15
  113.039 0.5 19
  115.0546 3.7 144
  126.0486 1.8 70
  127.054 2.6 101
  128.0605 0.9 35
  131.0508 0.5 19
  139.0538 2.4 93
  140.0492 0.5 19
  149.0368 1.2 46
  150.0459 5.2 202
  151.0539 6.3 245
  152.0617 7.1 277
  155.0499 1.1 42
  161.0425 0.5 19
  162.0474 1 39
  163.0543 7.5 292
  164.0604 3.2 124
  165.0708 3.8 148
  167.0727 0.6 23
  174.0462 2.6 101
  175.0346 0.6 23
  175.0527 3.5 136
  176.0614 10.4 405
  177.0559 0.9 35
  177.0707 1.6 62
  178.076 1.6 62
  185.041 0.5 19
  186.0466 1.1 42
  187.0539 8.6 335
  187.0791 0.5 19
  188.0601 4.6 179
  189.0698 22 858
  190.0654 3.4 132
  191.0712 1.7 66
  198.0473 1.4 54
  199.0531 4.4 171
  200.0621 25.6 999
  201.0697 12.8 499
  201.0962 1 39
  202.0785 10.8 421
  203.0727 1.8 70
  204.0772 1.6 62
  205.0648 1 39
  211.0524 3.9 152
  212.0593 1.8 70
  213.0701 4.8 187
  214.065 4.7 183
  215.0742 1.4 54
  216.0801 3.3 128
  217.0636 0.5 19
  217.0882 1.1 42
  218.0693 0.6 23
  221.0592 0.6 23
  222.0441 0.4 15
  224.0574 0.6 23
  225.0588 1.1 42
  226.0629 0.9 35
  227.0747 2.7 105
  228.0788 1.1 42
  229.0652 2.9 113
  230.067 0.4 15
  230.0876 0.4 15
  231.0682 0.7 27
  240.0548 0.4 15
  243.0696 1.2 46
  244.0815 0.6 23
  245.0585 0.7 27
  256.0793 0.7 27
  258.0688 1.1 42
  258.0833 0.4 15
  272.0721 0.8 31
  273.0791 0.6 23
//