MassBank Record: MSBNK-BAFG-CSL2311106494
ACCESSION: MSBNK-BAFG-CSL2311106494
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-053i-1392000000-ae9e96c792411cda21ef
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
60.0496 0.7 148
60.0633 0.4 85
69.0373 0.9 191
71.0534 0.5 106
72.0466 0.8 170
77.0404 0.9 191
86.0612 2.4 510
86.0719 0.5 106
89.0396 0.5 106
112.0752 0.7 148
113.0634 0.8 170
115.0527 0.5 106
118.041 0.5 106
121.0273 0.8 170
128.024 0.4 85
129.0358 0.5 106
130.0852 0.9 191
131.0469 0.5 106
133.0242 0.5 106
135.0442 0.6 127
144.0208 0.5 106
145.0293 0.9 191
165.0677 1 212
170.0367 0.6 127
172.0128 0.5 106
173.0224 0.6 127
176.0604 1.5 318
178.0765 1.2 255
184.0188 0.6 127
189.0695 2 425
193.0674 0.5 106
200.0618 0.5 106
201.0685 0.8 170
202.0802 2 425
203.0861 1.2 255
204.0572 2.1 446
205.0648 2.1 446
206.0691 0.7 148
213.07 0.5 106
216.0589 0.8 170
217.0673 0.8 170
218.0749 0.4 85
219.0792 0.7 148
221.0627 1.1 233
223.0748 0.5 106
229.0714 0.6 127
231.0819 1 212
232.0533 1.9 403
233.0591 1.8 382
234.0713 1.7 361
244.051 1.7 361
245.0572 0.9 191
247.0746 1.3 276
249.0546 1.6 340
250.0625 0.6 127
259.0764 0.6 127
260.0508 0.6 127
261.0562 1.6 340
262.0626 1.5 318
272.0482 0.7 148
273.0568 1 212
275.0743 0.6 127
277.0519 0.8 170
289.0529 4.1 871
290.0614 0.7 148
301.0506 0.7 148
305.0489 1.1 233
306.0515 4.7 999
317.0427 0.8 170
318.0548 0.4 85
319.0603 0.8 170
329.0453 1.2 255
345.0401 1 212
346.0487 1.4 297
//