MassBank Record: MSBNK-BAFG-CSL2311095078
ACCESSION: MSBNK-BAFG-CSL2311095078
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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-1920000000-29a72620b9a37e8b2677
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
65.0445 0.9 54
74.0192 0.9 54
75.0246 1.2 73
76.033 0.5 30
77.0419 2.3 140
86.0165 0.9 54
87.0244 1 60
89.0406 2 121
98.0167 1.4 85
99.0248 1 60
100.0293 0.5 30
101.0397 0.5 30
102.0479 1 60
110.0161 0.5 30
113.0392 1 60
115.0545 2 121
122.0164 0.9 54
123.0214 0.9 54
125.039 0.9 54
126.0478 2.4 146
127.0552 1.3 79
137.0385 1 60
139.0547 1.9 115
139.0685 0.5 30
149.0377 2.7 164
150.0457 8.5 517
150.0734 0.5 30
151.0541 4.9 298
152.0616 2.7 164
161.0395 1.9 115
162.048 2.1 127
163.0541 10.4 633
164.0584 1.9 115
165.0714 0.6 36
174.0463 6.2 377
175.0535 3.2 194
176.0623 4 243
177.059 0.4 24
185.0385 1.4 85
186.0472 3 182
187.0545 12.7 773
188.0615 5.3 322
189.0693 6.5 395
190.0679 1.7 103
198.0453 4.7 286
199.056 5.1 310
200.0631 16.4 999
201.0683 3 182
202.0748 1.6 97
209.0435 0.5 30
210.0455 0.6 36
211.0535 2.9 176
212.0519 2.3 140
213.0706 0.9 54
214.0655 2 121
225.0592 0.8 48
227.07 0.6 36
//