MassBank Record: MSBNK-BAFG-CSL2311092321
ACCESSION: MSBNK-BAFG-CSL2311092321
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-00dl-0039000000-b425500d435e59795a6a
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
263.0805 1 59
265.0475 1.2 71
266.0598 2.5 148
276.0456 2.7 160
277.0493 1.9 112
278.0601 1.3 77
279.0744 0.9 53
288.046 0.9 53
289.0541 1.3 77
290.065 1.3 77
291.0671 1.7 101
292.0429 3.8 225
293.0491 8.8 523
294.0555 10.4 618
295.0631 1 59
304.0399 4.8 285
305.0448 4.6 273
306.0546 7.2 428
307.0261 2 118
307.063 2.4 142
308.0361 2.2 130
309.0446 1.1 65
309.0777 5.7 338
317.0463 1.2 71
318.0548 1.7 101
319.0637 2.7 160
320.0371 5.3 315
321.0434 16.8 999
322.0499 6.4 380
323.0596 1.4 83
332.0362 1 59
333.042 3.8 225
334.0515 6.5 386
335.0596 9.9 588
336.0313 1.9 112
336.0656 1.3 77
337.0437 0.9 53
337.0734 1.2 71
347.0573 1.3 77
349.0442 1.8 107
350.0439 1.4 83
351.0531 2.9 172
361.036 1.1 65
363.0516 1 59
379.0536 1.3 77
//