MassBank Record: MSBNK-BAFG-CSL2311095081
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
//