MassBank Record: MSBNK-BAFG-CSL2311095085
ACCESSION: MSBNK-BAFG-CSL2311095085
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-0950000000-d67da5baee778a7087be
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
65.0412 0.9 35
75.0262 0.9 35
77.0412 1.8 71
87.0246 0.5 19
89.0382 1.2 47
91.0566 1.2 47
98.0159 0.4 15
99.0239 0.4 15
101.038 0.7 27
102.0469 1.1 43
103.0547 0.4 15
113.0374 0.7 27
115.0542 2.6 102
122.0154 0.5 19
125.0391 0.9 35
126.0457 1.5 59
127.0518 2.1 82
128.0607 1 39
137.04 0.7 27
138.0458 0.4 15
139.0541 2.3 90
140.0501 0.6 23
149.0398 1.8 71
150.0453 6.9 272
151.0541 6.7 264
152.0615 5.8 229
154.0666 0.4 15
161.0346 0.6 23
162.0454 0.7 27
163.0539 9.7 383
164.0636 3.1 122
165.0689 3.3 130
174.0451 4.6 181
175.0566 3.9 153
176.0617 8.1 319
177.0648 1.9 75
178.0743 0.6 23
185.0377 0.8 31
186.0459 1.1 43
187.0542 9.8 386
188.0608 3.9 153
189.0698 15.8 623
190.0649 3.1 122
191.0745 0.7 27
198.0471 2.9 114
199.054 5.9 232
200.0615 25.3 999
201.0685 9.4 371
202.0765 6 236
203.07 0.9 35
204.08 0.5 19
205.0632 0.7 27
210.0505 0.7 27
211.0544 3.4 134
212.0596 1.4 55
213.0531 0.6 23
213.0698 2.5 98
214.0648 3.6 142
215.0708 1.4 55
216.079 1.9 75
217.0867 0.9 35
224.0538 0.5 19
225.0578 1.7 67
226.0627 0.8 31
227.0718 2.5 98
228.0788 0.6 23
229.0642 1.3 51
230.076 0.5 19
245.0611 1 39
//