MassBank Record: MSBNK-BAFG-CSL2311106507
ACCESSION: MSBNK-BAFG-CSL2311106507
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
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$NAME: Epirubicin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C27H29NO11
CH$EXACT_MASS: 543.1741
CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O
CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
CH$LINK: CAS
56420-45-2
CH$LINK: INCHIKEY
AOJJSUZBOXZQNB-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 7.492 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 544.1813
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: splash10-0f9i-1890000000-ce9a694bd1abcd9c43e9
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
69.0366 0.5 138
72.0461 0.5 138
77.0406 1 277
86.0614 1.4 388
89.0383 0.5 138
95.0487 0.4 111
102.0457 0.6 166
113.0594 0.5 138
115.0545 0.8 222
116.0268 0.4 111
117.0317 0.4 111
118.0427 0.5 138
121.0296 0.7 194
128.0222 0.5 138
129.0359 0.7 194
130.0419 0.6 166
135.0465 0.4 111
142.0379 0.4 111
145.0369 0.6 166
151.0518 0.5 138
152.062 0.7 194
157.0275 0.6 166
165.0698 1.7 471
175.0523 0.8 222
176.06 3.6 999
177.0678 1.1 305
178.0796 1.3 360
187.0539 1.3 360
188.0597 0.9 249
189.069 3.4 943
194.0717 0.7 194
200.0608 0.8 222
201.0672 0.9 249
202.0777 2.8 776
203.0862 0.5 138
204.0547 2.7 749
205.0652 2.9 804
206.0689 0.4 111
216.0557 1.2 333
217.0651 0.7 194
221.0594 0.8 222
229.0634 0.8 222
230.0686 0.5 138
231.0798 0.7 194
232.0534 0.8 222
233.0579 1.8 499
234.0661 0.6 166
244.0506 1 277
245.0632 0.8 222
249.0539 1.6 444
261.0518 1 277
273.0518 0.5 138
289.0457 1.8 499
//