MassBank Record: MSBNK-BAFG-CSL2311095082
ACCESSION: MSBNK-BAFG-CSL2311095082
RECORD_TITLE: 5-Aminofluorescein; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-0930000000-2b2a7c461feb35af7443
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
65.0438 0.7 31
69.004 0.5 22
74.0185 0.9 40
75.0242 0.9 40
76.0332 0.5 22
77.0413 2.3 103
87.0235 0.5 22
89.0402 1.4 63
91.0573 0.7 31
98.0145 0.6 27
98.0233 0.4 18
99.0233 0.7 31
100.0317 0.5 22
102.0474 1.5 67
111.0223 0.4 18
113.039 1 45
115.0535 3.2 144
122.0158 0.8 36
125.0384 1.1 49
126.0449 2.1 94
127.0531 1.4 63
128.0615 0.9 40
137.038 0.6 27
138.046 0.7 31
139.0547 3.3 149
140.0487 0.5 22
149.0393 2.2 99
150.0446 9.1 411
150.0745 0.6 27
151.0534 6.2 280
152.0616 3.9 176
155.0459 0.4 18
161.0357 1.3 58
162.0456 2.5 113
163.0533 9.3 420
164.0607 2.1 94
165.0667 1 45
173.0382 0.9 40
174.0466 5.1 230
175.0528 4.1 185
176.0609 7.8 352
177.0566 0.7 31
185.0363 1 45
186.0456 2.3 103
187.0528 11.9 537
187.0845 0.4 18
187.1084 0.5 22
188.06 5.5 248
189.069 12.5 565
190.0651 2 90
198.0446 3.5 158
199.0527 6.1 275
200.0612 22.1 999
201.0533 1.2 54
201.0694 3.8 171
202.0751 2.7 122
202.1047 0.5 22
203.075 0.7 31
204.0777 0.5 22
211.0523 4 180
212.056 1 45
213.0684 2.3 103
214.0649 3 135
215.0724 0.9 40
216.0798 0.8 36
224.0561 0.5 22
225.0572 0.9 40
226.067 1.1 49
227.0738 1.3 58
229.0583 0.5 22
//