ACCESSION: MSBNK-BAFG-CSL2311095088
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0uds-1920000000-6f82fb275c78bec22d72
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  65.0408 0.5 48
  69.001 0.5 48
  74.0176 1.3 124
  75.0252 1.2 115
  76.0336 0.6 57
  77.0399 1.4 134
  77.0491 0.4 38
  86.0162 1 96
  87.0242 0.9 86
  89.0406 1.3 124
  98.0165 1.9 182
  99.0215 0.7 67
  100.0326 0.4 38
  101.0384 0.5 48
  102.0451 0.6 57
  110.0137 0.7 67
  111.0211 0.7 67
  113.0381 1 96
  115.0523 1.4 134
  122.0148 1.2 115
  123.0215 0.7 67
  125.0359 0.5 48
  126.0441 1.8 172
  127.0528 0.8 76
  137.0374 1.2 115
  139.0535 1.6 153
  149.0375 2.5 240
  150.0458 8.1 778
  151.052 2.4 230
  151.0674 0.5 48
  152.0592 1.2 115
  161.0371 1.8 172
  162.0441 1.9 182
  163.0524 6.8 653
  164.05 0.8 76
  164.0589 0.6 57
  165.0725 0.6 57
  173.0373 0.7 67
  174.0453 5.1 489
  175.0484 1.8 172
  176.0601 2.6 249
  185.0394 2 192
  186.0457 1.8 172
  187.0534 10.4 999
  188.0586 3 288
  189.0679 2.6 249
  190.0626 0.7 67
  198.0453 4.8 461
  199.0524 4.9 470
  200.0608 9.5 912
  201.0644 0.8 76
  209.0378 1 96
  210.0434 0.9 86
  211.0523 2.3 220
  212.0541 0.8 76
  213.0654 0.5 48
  214.0635 1.9 182
  222.0458 0.4 38
  225.0571 0.6 57
  226.0618 0.5 48
//