ACCESSION: MSBNK-BAFG-CSL2311095076
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0udi-0590000000-cbcbd22601be6db585ce
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  65.042 2.5 99
  69.0029 0.7 27
  77.0422 1.4 55
  91.0556 0.9 35
  92.0523 0.4 15
  101.0382 0.5 19
  102.0454 0.6 23
  103.0568 0.6 23
  113.0374 0.6 23
  115.0533 2.5 99
  116.0607 0.8 31
  126.046 1.1 43
  127.0549 4.4 175
  128.0634 1.6 63
  131.0502 0.5 19
  137.0212 0.4 15
  139.0537 1.7 67
  149.0405 0.8 31
  150.046 1 39
  151.0544 3.4 135
  151.0869 0.4 15
  152.0616 4.7 187
  153.0702 0.5 19
  154.0644 1.5 59
  155.0498 2.1 83
  163.0543 2.2 87
  164.0601 1.9 75
  165.0712 5.3 211
  166.0698 0.8 31
  174.0457 1 39
  175.0537 2.2 87
  176.062 7.4 295
  177.0688 3 119
  178.0762 2.6 103
  178.096 0.7 27
  180.0799 1.1 43
  181.0636 1 39
  187.0543 3.3 131
  188.0617 3 119
  189.0701 21.4 855
  190.0697 5.1 203
  191.0748 3.6 143
  198.0438 0.5 19
  199.0522 1.1 43
  200.0622 17.9 715
  201.0688 9.6 383
  201.1051 0.5 19
  202.0775 25 999
  203.074 4.1 163
  204.0575 0.4 15
  204.0794 4.1 163
  205.065 2.9 115
  211.055 1.8 71
  212.0606 0.7 27
  213.0695 6.1 243
  214.0655 2.8 111
  215.0757 2.7 107
  216.0815 4.2 167
  217.0645 1.3 51
  217.0897 6.2 247
  218.0742 2.6 103
  218.0951 0.8 31
  219.0783 0.7 27
  220.0509 0.5 19
  220.076 0.5 19
  221.0587 1.5 59
  225.0603 0.6 23
  226.0665 1.3 51
  227.0725 3.1 123
  228.0833 5.4 215
  229.0655 7.2 287
  230.0677 2.3 91
  230.1006 0.6 23
  231.08 1 39
  232.072 0.6 23
  233.0887 0.8 31
  235.0821 0.4 15
  237.0525 0.5 19
  238.0653 0.5 19
  241.0615 0.6 23
  242.0714 1.2 47
  243.0661 0.5 19
  244.0764 3.7 147
  245.062 2.8 111
  245.0871 0.5 19
  246.0908 1.9 75
  247.074 0.6 23
  255.0667 0.5 19
  256.0742 1.4 55
  257.0557 0.8 31
  257.0838 1.5 59
  258.0673 5.3 211
  259.0744 1 39
  260.0676 0.7 27
  269.0575 0.8 31
  272.0729 2 79
  273.0778 3.2 127
  274.0689 1.6 63
  274.0928 0.4 15
  275.0688 0.4 15
  283.0635 0.7 27
  285.0524 1.1 43
  287.0671 0.9 35
  300.0623 0.7 27
  302.0806 0.6 23
//