MassBank Record: MSBNK-BAFG-CSL2311092325
ACCESSION: MSBNK-BAFG-CSL2311092325
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 150 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$NAME: Epirubicin
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 542.1668
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: splash10-014u-0690000000-fe0ebbe6adea5e7c4637
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
65.0462 0.1 47
89.0387 0.5 237
93.0347 0.3 142
101.0383 0.2 95
116.0263 0.4 190
117.0361 0.8 380
145.0323 0.3 142
151.057 0.3 142
152.0564 0.2 95
154.0438 0.3 142
163.0544 0.3 142
165.035 0.1 47
167.0476 0.3 142
169.0302 0.1 47
175.0584 0.2 95
176.0599 0.2 95
179.0449 0.5 237
180.0658 0.3 142
181.0611 0.3 142
182.0419 0.3 142
191.0503 1.8 856
193.0779 0.2 95
194.0395 0.2 95
195.0436 0.7 333
203.0531 0.1 47
204.0617 0.3 142
206.0429 0.4 190
207.0467 0.8 380
208.054 0.4 190
209.0581 0.3 142
211.0399 0.4 190
219.0454 2.1 999
220.0548 0.3 142
221.0657 0.1 47
231.0405 0.1 47
232.0529 0.6 285
234.0338 0.3 142
235.0397 1.3 618
236.0493 0.5 237
247.028 0.3 142
247.0458 0.2 95
248.0514 0.4 190
252.0404 0.4 190
260.0487 0.1 47
263.0299 0.5 237
264.0397 0.5 237
292.0412 0.2 95
//