MassBank Record: MSBNK-BAFG-CSL2311106493
ACCESSION: MSBNK-BAFG-CSL2311106493
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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-1950000000-2203762e190e6c972eea
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
58.0705 0.5 86
60.0484 0.4 68
69.0363 0.4 68
72.049 0.8 137
77.0415 0.9 155
86.0632 2.3 396
89.0384 0.5 86
102.0449 0.6 103
113.0389 0.5 86
114.0456 0.5 86
115.0559 0.8 137
116.0265 0.6 103
118.0426 0.4 68
128.0293 0.5 86
129.0382 0.4 68
142.0413 0.6 103
151.0529 0.8 137
152.0628 1.6 275
163.0558 0.7 120
165.0711 3.2 551
175.052 0.6 103
176.0623 5.8 999
177.0685 1.1 189
178.0782 1.2 206
186.0343 0.4 68
187.0555 1.5 258
188.0613 1 172
189.0703 3.5 602
189.0947 0.4 68
200.065 0.9 155
201.0699 0.8 137
202.0777 2.1 361
202.0984 0.4 68
204.058 1.4 241
205.0668 2.1 361
216.0643 0.8 137
217.0679 0.4 68
218.0688 0.5 86
221.06 1.1 189
229.0649 0.6 103
231.0897 0.4 68
232.0519 0.4 68
233.0629 1.6 275
234.0667 0.4 68
245.0607 0.6 103
249.0576 1.3 223
273.0501 0.6 103
289.0486 1 172
//