MassBank Record: MSBNK-BAFG-CSL2311095079
ACCESSION: MSBNK-BAFG-CSL2311095079
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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-0290000000-5f42a35118f28a5f56ef
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
65.0423 2 87
69.0015 0.7 30
77.0407 0.6 26
92.0507 1.4 61
115.054 2.1 91
117.067 0.7 30
120.0442 0.6 26
127.0543 2.6 113
128.0608 1.4 61
130.0624 0.5 21
131.0474 0.7 30
137.0221 0.5 21
151.0527 1.3 56
152.0625 2.4 104
153.0704 0.9 39
154.0636 3.3 143
155.0481 2 87
155.0638 0.5 21
156.0864 0.4 17
163.0542 0.7 30
164.0625 1 43
165.0683 3 130
166.0687 0.9 39
167.0735 1.7 74
173.0617 0.7 30
175.0528 0.5 21
176.0605 2.2 95
176.0772 0.5 21
177.0703 2 87
178.0775 1.6 69
179.0837 0.5 21
180.0822 0.9 39
181.0668 1.2 52
182.0605 1 43
183.0449 0.7 30
183.0686 0.8 34
184.0512 1.2 52
188.0611 0.8 34
189.0701 9.3 405
190.0753 3 130
191.0802 3 130
192.0832 0.6 26
193.0869 0.8 34
199.0426 0.6 26
199.0579 0.7 30
200.0614 7.7 335
201.0681 13.9 606
202.0771 22.9 999
203.081 5.4 235
204.0802 5.9 257
205.0654 2.9 126
205.0908 1.2 52
206.0727 0.7 30
206.0965 1.1 47
207.0805 0.6 26
211.0608 0.8 34
213.0694 4.3 187
214.0695 1.5 65
215.0814 1.8 78
216.0816 3.5 152
217.0618 1 43
217.0877 11 479
218.0717 3.9 170
218.0922 3.6 157
219.0756 1 43
220.0783 1.6 69
221.0592 1.7 74
226.0618 1.1 47
227.0736 2.4 104
228.0553 0.6 26
228.0785 4 174
229.0605 11.5 501
230.0724 2.7 117
230.0976 4.7 205
231.0797 5.6 244
232.0712 1.2 52
233.0816 2.5 109
234.0643 1.2 52
234.0834 0.5 21
235.0724 0.6 26
237.0535 1.5 65
240.0802 0.7 30
241.0648 0.6 26
241.0859 1.1 47
242.0716 2.3 100
243.0799 0.8 34
244.0752 5.3 231
245.06 1.3 56
245.0793 2.5 109
246.0681 1.6 69
246.0911 7.8 340
247.0733 2.6 113
248.0729 0.9 39
248.1108 0.7 30
249.0808 1 43
250.0577 1.1 47
256.0763 2.5 109
257.0593 2.5 109
257.0825 3.8 165
258.0679 15.4 671
259.075 7.2 314
259.101 0.6 26
260.0708 2.5 109
261.0526 0.6 26
261.0804 0.8 34
262.054 0.5 21
262.0869 1.2 52
263.0689 0.6 26
269.0623 2.1 91
270.0628 0.6 26
271.0722 2.9 126
272.0702 3.4 148
273.0772 7.8 340
274.0848 8.8 383
275.0672 1.5 65
275.09 2 87
276.1037 0.7 30
283.0592 0.5 21
284.071 1.6 69
285.0516 4 174
285.0789 0.5 21
286.0845 8.4 366
287.0705 11.3 492
288.0668 1.9 82
289.0705 0.9 39
300.0645 1.1 47
301.072 2.6 113
302.081 15.9 693
304.0961 2.7 117
313.0552 1 43
330.0728 1 43
//