ACCESSION: MSBNK-BAFG-CSL2311095085
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0udi-0950000000-d67da5baee778a7087be
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  65.0412 0.9 35
  75.0262 0.9 35
  77.0412 1.8 71
  87.0246 0.5 19
  89.0382 1.2 47
  91.0566 1.2 47
  98.0159 0.4 15
  99.0239 0.4 15
  101.038 0.7 27
  102.0469 1.1 43
  103.0547 0.4 15
  113.0374 0.7 27
  115.0542 2.6 102
  122.0154 0.5 19
  125.0391 0.9 35
  126.0457 1.5 59
  127.0518 2.1 82
  128.0607 1 39
  137.04 0.7 27
  138.0458 0.4 15
  139.0541 2.3 90
  140.0501 0.6 23
  149.0398 1.8 71
  150.0453 6.9 272
  151.0541 6.7 264
  152.0615 5.8 229
  154.0666 0.4 15
  161.0346 0.6 23
  162.0454 0.7 27
  163.0539 9.7 383
  164.0636 3.1 122
  165.0689 3.3 130
  174.0451 4.6 181
  175.0566 3.9 153
  176.0617 8.1 319
  177.0648 1.9 75
  178.0743 0.6 23
  185.0377 0.8 31
  186.0459 1.1 43
  187.0542 9.8 386
  188.0608 3.9 153
  189.0698 15.8 623
  190.0649 3.1 122
  191.0745 0.7 27
  198.0471 2.9 114
  199.054 5.9 232
  200.0615 25.3 999
  201.0685 9.4 371
  202.0765 6 236
  203.07 0.9 35
  204.08 0.5 19
  205.0632 0.7 27
  210.0505 0.7 27
  211.0544 3.4 134
  212.0596 1.4 55
  213.0531 0.6 23
  213.0698 2.5 98
  214.0648 3.6 142
  215.0708 1.4 55
  216.079 1.9 75
  217.0867 0.9 35
  224.0538 0.5 19
  225.0578 1.7 67
  226.0627 0.8 31
  227.0718 2.5 98
  228.0788 0.6 23
  229.0642 1.3 51
  230.076 0.5 19
  245.0611 1 39
//