MassBank Record: MSBNK-BAFG-CSL2311095086
ACCESSION: MSBNK-BAFG-CSL2311095086
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-0970000000-f597006d65ce1e8af588
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
65.0433 1.2 46
69.0026 0.6 23
75.0296 0.6 23
76.0355 0.4 15
77.0413 2 78
81.0367 0.6 23
89.041 0.6 23
99.0231 0.4 15
101.0404 0.6 23
102.0474 0.8 31
103.0548 0.4 15
113.039 0.5 19
115.0546 3.7 144
126.0486 1.8 70
127.054 2.6 101
128.0605 0.9 35
131.0508 0.5 19
139.0538 2.4 93
140.0492 0.5 19
149.0368 1.2 46
150.0459 5.2 202
151.0539 6.3 245
152.0617 7.1 277
155.0499 1.1 42
161.0425 0.5 19
162.0474 1 39
163.0543 7.5 292
164.0604 3.2 124
165.0708 3.8 148
167.0727 0.6 23
174.0462 2.6 101
175.0346 0.6 23
175.0527 3.5 136
176.0614 10.4 405
177.0559 0.9 35
177.0707 1.6 62
178.076 1.6 62
185.041 0.5 19
186.0466 1.1 42
187.0539 8.6 335
187.0791 0.5 19
188.0601 4.6 179
189.0698 22 858
190.0654 3.4 132
191.0712 1.7 66
198.0473 1.4 54
199.0531 4.4 171
200.0621 25.6 999
201.0697 12.8 499
201.0962 1 39
202.0785 10.8 421
203.0727 1.8 70
204.0772 1.6 62
205.0648 1 39
211.0524 3.9 152
212.0593 1.8 70
213.0701 4.8 187
214.065 4.7 183
215.0742 1.4 54
216.0801 3.3 128
217.0636 0.5 19
217.0882 1.1 42
218.0693 0.6 23
221.0592 0.6 23
222.0441 0.4 15
224.0574 0.6 23
225.0588 1.1 42
226.0629 0.9 35
227.0747 2.7 105
228.0788 1.1 42
229.0652 2.9 113
230.067 0.4 15
230.0876 0.4 15
231.0682 0.7 27
240.0548 0.4 15
243.0696 1.2 46
244.0815 0.6 23
245.0585 0.7 27
256.0793 0.7 27
258.0688 1.1 42
258.0833 0.4 15
272.0721 0.8 31
273.0791 0.6 23
//