MassBank Record: MSBNK-BAFG-CSL2311092320
ACCESSION: MSBNK-BAFG-CSL2311092320
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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: splash10-0295-0290000000-04000552c028313935c6
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
91.0194 0.2 55
93.033 0.4 111
116.0273 0.2 55
117.0352 0.7 194
129.0313 0.3 83
145.0304 1.3 360
151.0611 0.3 83
157.0292 0.2 55
163.0592 0.3 83
164.062 0.4 111
165.0758 0.3 83
167.0483 0.4 111
169.0347 0.2 55
173.0256 0.7 194
179.055 0.7 194
180.0579 0.2 55
180.0707 0.4 111
181.0704 0.4 111
182.0418 0.4 111
191.0515 1.5 416
192.0577 0.4 111
193.0655 1.1 305
194.0376 0.2 55
195.0457 0.7 194
204.0592 1.2 333
207.0433 1.1 305
208.0516 1.1 305
209.0241 0.3 83
209.0644 0.7 194
211.0395 0.8 222
219.0457 3.4 943
220.0536 0.7 194
221.0626 0.9 249
223.0423 0.6 166
231.047 0.3 83
232.0528 1 277
233.0588 0.4 111
235.0406 2.1 582
236.0478 0.7 194
237.0579 1.2 333
239.0347 0.3 83
247.0426 2.9 804
248.0486 3.6 999
249.0535 0.5 138
249.0703 0.3 83
251.0384 1.1 305
252.0464 0.3 83
253.0527 0.2 55
259.0453 0.4 111
260.0512 0.6 166
261.0507 0.3 83
263.036 2.1 582
264.0444 2.1 582
265.0512 1.3 360
275.0348 0.6 166
276.0426 1.8 499
277.0463 0.6 166
279.0346 0.7 194
291.0338 2.3 638
292.0418 1.7 471
293.0427 1.9 527
304.0363 1.1 305
305.0318 0.3 83
305.0556 0.4 111
320.0267 0.5 138
321.037 0.7 194
//