ACCESSION: MSBNK-BAFG-CSL2311095082
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udr-0930000000-2b2a7c461feb35af7443
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  65.0438 0.7 31
  69.004 0.5 22
  74.0185 0.9 40
  75.0242 0.9 40
  76.0332 0.5 22
  77.0413 2.3 103
  87.0235 0.5 22
  89.0402 1.4 63
  91.0573 0.7 31
  98.0145 0.6 27
  98.0233 0.4 18
  99.0233 0.7 31
  100.0317 0.5 22
  102.0474 1.5 67
  111.0223 0.4 18
  113.039 1 45
  115.0535 3.2 144
  122.0158 0.8 36
  125.0384 1.1 49
  126.0449 2.1 94
  127.0531 1.4 63
  128.0615 0.9 40
  137.038 0.6 27
  138.046 0.7 31
  139.0547 3.3 149
  140.0487 0.5 22
  149.0393 2.2 99
  150.0446 9.1 411
  150.0745 0.6 27
  151.0534 6.2 280
  152.0616 3.9 176
  155.0459 0.4 18
  161.0357 1.3 58
  162.0456 2.5 113
  163.0533 9.3 420
  164.0607 2.1 94
  165.0667 1 45
  173.0382 0.9 40
  174.0466 5.1 230
  175.0528 4.1 185
  176.0609 7.8 352
  177.0566 0.7 31
  185.0363 1 45
  186.0456 2.3 103
  187.0528 11.9 537
  187.0845 0.4 18
  187.1084 0.5 22
  188.06 5.5 248
  189.069 12.5 565
  190.0651 2 90
  198.0446 3.5 158
  199.0527 6.1 275
  200.0612 22.1 999
  201.0533 1.2 54
  201.0694 3.8 171
  202.0751 2.7 122
  202.1047 0.5 22
  203.075 0.7 31
  204.0777 0.5 22
  211.0523 4 180
  212.056 1 45
  213.0684 2.3 103
  214.0649 3 135
  215.0724 0.9 40
  216.0798 0.8 36
  224.0561 0.5 22
  225.0572 0.9 40
  226.067 1.1 49
  227.0738 1.3 58
  229.0583 0.5 22
//