ACCESSION: MSBNK-BAFG-CSL2311095090
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0udr-0192000000-436166de19deb3197711
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  65.0418 1.5 38
  68.9992 0.4 10
  92.0516 2.2 56
  115.0543 0.9 23
  117.0675 0.4 10
  120.0426 1.3 33
  127.0543 0.9 23
  130.0661 0.5 12
  131.0469 0.5 12
  152.0649 0.5 12
  154.0647 2.1 54
  155.0482 1.9 49
  155.0718 0.4 10
  156.0787 0.5 12
  165.0693 1.7 43
  166.0651 0.6 15
  167.0734 0.7 18
  173.0577 0.4 10
  176.0615 0.7 18
  177.0687 1.2 31
  178.0744 1.3 33
  179.0837 0.4 10
  180.0775 0.8 20
  181.063 0.7 18
  182.0599 1 25
  183.0664 1.5 38
  184.0517 0.8 20
  189.0678 3.7 95
  190.0742 1.5 38
  191.0785 1.8 46
  192.0811 0.6 15
  193.0867 1.2 31
  199.0393 0.7 18
  200.0597 2.3 59
  201.0672 7.4 191
  202.0765 12.6 326
  203.0843 2.9 75
  204.0812 3.2 82
  205.0644 0.9 23
  205.0859 1.4 36
  206.095 1.6 41
  207.0778 0.9 23
  211.0447 0.7 18
  211.0601 0.7 18
  212.0685 1.1 28
  213.0694 1.9 49
  214.052 0.5 12
  214.0792 0.7 18
  215.0794 1 25
  216.0796 1.9 49
  217.0666 0.8 20
  217.0872 7.2 186
  218.0712 2.8 72
  218.0955 4.1 106
  219.0778 1.2 31
  219.1018 0.6 15
  220.0734 1.5 38
  220.1121 0.6 15
  221.0591 1 25
  222.072 0.5 12
  222.0903 0.4 10
  227.0388 0.4 10
  227.0677 1.7 43
  228.0351 0.5 12
  228.0794 3.9 100
  229.0503 14.8 383
  230.0713 1.7 43
  230.0945 3 77
  231.0787 6.3 163
  232.0753 1.8 46
  233.0828 3.4 87
  234.0657 1.7 43
  234.0914 1.4 36
  235.0707 0.5 12
  237.0515 1.1 28
  240.0821 1 25
  241.0656 0.9 23
  242.0693 1.6 41
  244.074 3.4 87
  245.0568 1.1 28
  245.0832 2.5 64
  246.0593 0.7 18
  246.0895 11.2 289
  247.0731 2.8 72
  248.0771 1.1 28
  248.1032 2.2 56
  249.0793 1.7 43
  250.0592 0.5 12
  256.0756 2.1 54
  257.0593 3.1 80
  257.0822 5.6 144
  258.068 13.5 349
  259.0738 8 207
  260.0722 3.9 100
  261.0801 1.3 33
  262.0835 2.2 56
  263.0699 0.7 18
  264.0624 0.6 15
  269.0559 2.1 54
  270.0666 0.9 23
  271.0724 3.5 90
  272.0693 1.7 43
  273.0778 8.9 230
  274.084 12.3 318
  275.0703 2.7 69
  275.091 3.1 80
  276.1044 3.2 82
  284.0688 1.6 41
  285.0551 6 155
  286.0841 15.4 398
  287.0691 20.4 527
  288.0649 2.2 56
  289.0726 1.7 43
  300.0647 0.9 23
  301.0701 4.8 124
  302.0802 38.6 999
  303.0563 0.4 10
  303.0885 1.3 33
  304.096 15.9 411
  313.0509 1.2 31
  314.0772 0.4 10
  330.0753 3.4 87
  331.0583 0.8 20
  348.0839 8.3 214
//