MassBank Record: MSBNK-BAFG-CSL2311106504
ACCESSION: MSBNK-BAFG-CSL2311106504
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-022a-1009000000-6a546e757207c36b9e85
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
44.0573 0.4 10
60.0475 0.6 15
68.0554 0.5 13
69.0358 1.1 28
71.0513 0.5 13
72.0467 2.9 75
86.0613 9.4 245
95.0494 1 26
112.0749 2.7 70
113.0585 3.8 99
121.0629 0.5 13
130.0854 3.4 88
135.0413 1.1 28
145.0263 0.4 10
148.0949 0.7 18
217.0572 0.8 20
234.0695 0.6 15
247.0711 0.5 13
259.079 0.5 13
275.0693 0.5 13
277.0879 0.6 15
287.0713 1.3 33
290.0544 0.6 15
293.082 1.4 36
302.0496 0.4 10
303.0667 1.2 31
305.085 1.6 41
306.0525 9 234
307.0581 0.6 15
308.073 0.5 13
309.0743 0.9 23
315.0656 2.5 65
318.0549 0.8 20
320.0658 0.8 20
321.0758 38.3 999
323.0943 0.8 20
332.0731 0.9 23
333.0757 8.2 213
336.064 0.4 10
337.0736 0.7 18
343.0683 0.8 20
346.0495 31.9 832
351.0864 0.6 15
361.0705 32 834
364.0562 0.6 15
379.0798 2.9 75
//