ACCESSION: MSBNK-BAFG-CSL2311095084
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-0390000000-7857a06472f5d4390d66
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  65.0422 2.5 88
  68.9995 1.2 42
  77.0445 0.9 31
  89.0397 0.5 17
  92.0514 0.9 31
  102.0472 0.7 24
  103.0533 0.4 14
  115.0543 2.7 95
  117.0709 0.5 17
  120.046 0.6 21
  126.0462 0.6 21
  127.0539 3.8 135
  128.0602 1.7 60
  130.0664 0.5 17
  131.0464 0.5 17
  139.0522 0.5 17
  150.045 0.7 24
  151.0542 1.9 67
  152.0619 3.2 113
  153.0663 0.6 21
  154.0641 3.4 120
  155.0483 2.8 99
  163.0555 1.1 39
  164.0623 1.7 60
  165.0696 3.9 138
  166.0623 0.6 21
  167.0728 1.4 49
  175.0535 1.5 53
  176.0606 4.9 174
  177.0698 2.6 92
  178.0772 3 106
  179.0779 0.5 17
  180.0789 0.7 24
  181.0634 0.9 31
  183.0419 0.5 17
  184.0524 1.3 46
  187.0517 1.8 63
  188.0627 1.9 67
  189.0688 15.5 551
  190.074 5.8 206
  191.0747 5 177
  192.0763 0.4 14
  193.0659 0.5 17
  193.0825 0.5 17
  199.0516 0.8 28
  200.0614 10.2 362
  201.0695 13.1 465
  202.0771 28.1 999
  203.0798 5.3 188
  204.0805 6.9 245
  205.0638 2.4 85
  205.0841 0.5 17
  207.0711 0.4 14
  211.053 1.1 39
  212.0629 1 35
  213.0686 5.4 191
  214.0636 2.2 78
  215.0756 3 106
  216.0797 5.3 188
  217.0873 10.7 380
  218.0716 3.4 120
  218.0936 1.8 63
  219.0746 1.3 46
  220.074 1.7 60
  221.0586 2 71
  226.0636 1.2 42
  227.0743 3.2 113
  228.0797 6.1 216
  229.0642 9.6 341
  230.0696 3.6 127
  230.0942 2.1 74
  231.0779 3.5 124
  232.0762 2.1 74
  233.0601 0.5 17
  233.0827 1.2 42
  234.0663 1.2 42
  237.0545 0.6 21
  238.0645 0.5 17
  240.0538 0.8 28
  240.0815 0.6 21
  241.0636 0.6 21
  242.0706 2 71
  243.0794 1.1 39
  244.0759 4.3 152
  245.0578 2.1 74
  245.078 1.5 53
  246.0569 0.5 17
  246.0897 4.7 167
  247.0736 1.7 60
  248.0697 0.7 24
  248.1145 0.4 14
  249.0696 0.7 24
  250.0609 0.7 24
  255.0663 0.5 17
  256.0727 1.8 63
  257.0573 1.2 42
  257.0851 2.7 95
  258.067 11.6 412
  259.074 3.2 113
  260.07 2.4 85
  261.0848 0.5 17
  262.0845 0.5 17
  269.0596 1.5 53
  271.073 1 35
  272.0691 3 106
  273.0763 4.6 163
  274.0628 2 71
  274.0851 3.1 110
  275.0689 1 35
  284.0713 1.3 46
  285.0535 2.7 95
  286.0578 0.5 17
  286.0856 2.7 95
  287.0694 3.6 127
  288.0628 0.9 31
  300.0609 0.7 24
  301.0729 0.9 31
  302.078 5.2 184
  313.0513 0.4 14
//