MassBank Record: MSBNK-BAFG-CSL2311092335
ACCESSION: MSBNK-BAFG-CSL2311092335
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-02tm-0590000000-d89f13330f2b9ed6e064
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
65.0401 0.2 66
93.0382 0.3 99
101.0402 0.2 66
116.026 0.5 166
117.0349 1 333
129.037 0.2 66
145.028 0.7 233
151.0539 0.5 166
152.0616 0.2 66
154.0429 0.2 66
163.0536 0.3 99
164.0634 0.2 66
165.036 0.2 66
165.0735 0.4 133
167.0491 0.4 133
172.0145 0.3 99
173.0251 0.6 199
176.0585 0.2 66
179.0511 0.4 133
180.0631 0.6 199
181.0615 0.2 66
181.0691 0.2 66
191.0533 2.2 732
193.0684 0.4 133
194.044 0.2 66
195.0404 0.4 133
195.0513 0.2 66
206.0419 0.4 133
207.0488 0.8 266
208.0508 0.4 133
209.0655 0.3 99
210.034 0.2 66
219.048 3 999
220.0525 0.5 166
221.0587 0.4 133
232.0535 0.6 199
233.0686 0.3 99
235.0437 2.1 699
236.0572 0.3 99
237.0621 0.4 133
247.0427 1.3 432
248.0499 1.6 532
259.0337 0.2 66
263.0371 1.3 432
264.0416 0.8 266
265.0463 0.2 66
276.0443 0.6 199
291.0282 0.3 99
292.0281 0.5 166
//