ACCESSION: MSBNK-BAFG-CSL2311095079
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0udr-0290000000-5f42a35118f28a5f56ef
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  65.0423 2 87
  69.0015 0.7 30
  77.0407 0.6 26
  92.0507 1.4 61
  115.054 2.1 91
  117.067 0.7 30
  120.0442 0.6 26
  127.0543 2.6 113
  128.0608 1.4 61
  130.0624 0.5 21
  131.0474 0.7 30
  137.0221 0.5 21
  151.0527 1.3 56
  152.0625 2.4 104
  153.0704 0.9 39
  154.0636 3.3 143
  155.0481 2 87
  155.0638 0.5 21
  156.0864 0.4 17
  163.0542 0.7 30
  164.0625 1 43
  165.0683 3 130
  166.0687 0.9 39
  167.0735 1.7 74
  173.0617 0.7 30
  175.0528 0.5 21
  176.0605 2.2 95
  176.0772 0.5 21
  177.0703 2 87
  178.0775 1.6 69
  179.0837 0.5 21
  180.0822 0.9 39
  181.0668 1.2 52
  182.0605 1 43
  183.0449 0.7 30
  183.0686 0.8 34
  184.0512 1.2 52
  188.0611 0.8 34
  189.0701 9.3 405
  190.0753 3 130
  191.0802 3 130
  192.0832 0.6 26
  193.0869 0.8 34
  199.0426 0.6 26
  199.0579 0.7 30
  200.0614 7.7 335
  201.0681 13.9 606
  202.0771 22.9 999
  203.081 5.4 235
  204.0802 5.9 257
  205.0654 2.9 126
  205.0908 1.2 52
  206.0727 0.7 30
  206.0965 1.1 47
  207.0805 0.6 26
  211.0608 0.8 34
  213.0694 4.3 187
  214.0695 1.5 65
  215.0814 1.8 78
  216.0816 3.5 152
  217.0618 1 43
  217.0877 11 479
  218.0717 3.9 170
  218.0922 3.6 157
  219.0756 1 43
  220.0783 1.6 69
  221.0592 1.7 74
  226.0618 1.1 47
  227.0736 2.4 104
  228.0553 0.6 26
  228.0785 4 174
  229.0605 11.5 501
  230.0724 2.7 117
  230.0976 4.7 205
  231.0797 5.6 244
  232.0712 1.2 52
  233.0816 2.5 109
  234.0643 1.2 52
  234.0834 0.5 21
  235.0724 0.6 26
  237.0535 1.5 65
  240.0802 0.7 30
  241.0648 0.6 26
  241.0859 1.1 47
  242.0716 2.3 100
  243.0799 0.8 34
  244.0752 5.3 231
  245.06 1.3 56
  245.0793 2.5 109
  246.0681 1.6 69
  246.0911 7.8 340
  247.0733 2.6 113
  248.0729 0.9 39
  248.1108 0.7 30
  249.0808 1 43
  250.0577 1.1 47
  256.0763 2.5 109
  257.0593 2.5 109
  257.0825 3.8 165
  258.0679 15.4 671
  259.075 7.2 314
  259.101 0.6 26
  260.0708 2.5 109
  261.0526 0.6 26
  261.0804 0.8 34
  262.054 0.5 21
  262.0869 1.2 52
  263.0689 0.6 26
  269.0623 2.1 91
  270.0628 0.6 26
  271.0722 2.9 126
  272.0702 3.4 148
  273.0772 7.8 340
  274.0848 8.8 383
  275.0672 1.5 65
  275.09 2 87
  276.1037 0.7 30
  283.0592 0.5 21
  284.071 1.6 69
  285.0516 4 174
  285.0789 0.5 21
  286.0845 8.4 366
  287.0705 11.3 492
  288.0668 1.9 82
  289.0705 0.9 39
  300.0645 1.1 47
  301.072 2.6 113
  302.081 15.9 693
  304.0961 2.7 117
  313.0552 1 43
  330.0728 1 43
//