ACCESSION: MSBNK-BAFG-CSL2311095081
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udi-0890000000-87d028a082bc52bd058e
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  65.0426 1.3 50
  69.0001 0.6 23
  75.0253 0.4 15
  77.042 1.9 73
  81.0369 0.4 15
  89.0416 0.7 27
  91.0556 0.6 23
  101.0384 0.8 31
  102.0473 0.6 23
  115.0544 3.2 124
  116.0628 0.7 27
  125.0391 0.5 19
  126.0459 2 77
  127.0534 3.8 147
  128.0604 1.7 66
  130.0644 0.4 15
  138.0451 0.5 19
  139.0523 2 77
  140.051 1.1 42
  149.0385 0.5 19
  150.047 2.5 97
  151.0536 5.8 225
  151.0752 0.4 15
  152.0612 6.3 244
  153.0675 1 38
  154.066 0.9 34
  155.0486 1.1 42
  162.045 0.5 19
  163.0542 5.5 213
  164.061 2.1 81
  165.0707 5.8 225
  166.0634 0.6 23
  173.0401 0.5 19
  174.045 2.1 81
  175.0535 3.3 128
  176.0611 10.4 404
  177.0649 2.9 112
  178.078 1.5 58
  181.0666 0.6 23
  187.0555 6 233
  188.061 5.4 209
  189.0693 25.3 983
  190.0673 4.4 171
  190.0891 0.5 19
  191.0726 2 77
  191.0882 0.5 19
  192.0781 0.6 23
  198.048 0.7 27
  199.0526 3.5 136
  200.0615 25.7 999
  201.0699 19.3 750
  202.0771 20.5 796
  203.0745 3 116
  204.0806 3.4 132
  205.0657 2.5 97
  211.0534 2.9 112
  212.051 0.5 19
  212.0619 1.1 42
  213.0697 6.3 244
  213.0925 0.5 19
  214.0665 4.1 159
  215.0744 3.3 128
  216.0797 3.2 124
  216.1135 0.6 23
  217.0627 1.3 50
  217.0861 4.1 159
  218.0703 1.8 69
  219.0677 0.5 19
  220.0757 0.5 19
  221.0594 0.6 23
  225.0556 0.4 15
  226.0649 1.5 58
  227.0719 3.1 120
  228.0814 2.6 101
  229.0645 5.9 229
  230.0708 1.2 46
  231.0803 0.6 23
  238.0637 0.5 19
  242.0734 0.6 23
  243.0687 1.1 42
  244.0743 2.3 89
  245.0618 1.6 62
  256.0755 0.8 31
  257.0634 0.5 19
  258.0669 2.4 93
  259.0634 0.4 15
  269.0573 0.7 27
  272.0684 0.8 31
  273.0783 0.7 27
  274.0568 0.6 23
//