MassBank Record: MSBNK-BAFG-CSL2311092333
ACCESSION: MSBNK-BAFG-CSL2311092333
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0295-0190000000-6b7535282adae879f2c3
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
93.0374 0.5 101
116.0295 0.3 61
117.0344 0.6 122
129.0368 0.4 81
145.0297 1 203
157.0324 0.5 101
165.0717 0.3 61
167.0494 0.4 81
172.0213 0.5 101
173.0274 1.3 265
176.0659 0.3 61
179.0514 0.3 61
180.0631 0.3 61
182.0445 0.3 61
191.0491 1.3 265
192.0587 0.2 40
193.0708 1 203
195.0487 1.1 224
204.0624 0.4 81
205.0734 0.3 61
206.0409 0.4 81
207.0484 1 203
208.0546 1.3 265
209.0676 0.5 101
210.0325 0.4 81
211.0413 0.4 81
219.0474 2.8 570
220.052 1.3 265
221.0627 1.1 224
223.0438 0.7 142
232.054 1.1 224
233.0625 0.6 122
235.0477 1.3 265
236.0491 0.8 163
237.0589 2.2 448
239.0361 0.5 101
247.0436 3.7 754
248.0511 4.9 999
249.0588 2 407
250.0292 0.4 81
251.0339 1.2 244
252.0504 0.5 101
253.0545 0.4 81
259.0412 0.4 81
260.0492 0.7 142
261.0632 0.7 142
263.0394 2.9 591
264.047 3.2 652
265.0532 2.9 591
266.0618 0.5 101
275.0387 0.8 163
275.0637 0.2 40
276.0478 2.1 428
277.0499 1.6 326
279.0295 1 203
289.0635 0.4 81
291.0353 1.4 285
292.0404 2.9 591
293.051 4.4 897
303.0473 0.3 61
304.0386 0.7 142
305.0547 0.6 122
307.0312 0.4 81
317.0511 0.5 101
320.0358 1.1 224
321.0319 0.7 142
321.0457 0.8 163
349.0391 0.7 142
//