MassBank Record: MSBNK-BAFG-CSL2311092327
ACCESSION: MSBNK-BAFG-CSL2311092327
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-052k-0009000000-4e7793a71c9e31fabb45
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
283.0626 1.4 100
291.0676 1.3 93
292.0374 1.3 93
293.0495 2.1 150
294.0553 2.8 201
295.0669 0.8 57
303.0652 0.7 50
304.0417 1.7 122
305.0485 1.9 136
306.0568 4.8 344
307.0663 2.6 186
308.0366 0.8 57
309.0791 8.6 618
318.0544 1.3 93
319.0672 3.3 237
320.0312 1.6 114
321.0473 5.8 416
321.0808 4 287
322.0508 2.5 179
323.0614 1.7 122
333.0412 1.4 100
333.0852 1.5 107
334.0557 3.3 237
335.0587 7.3 524
336.0669 4 287
337.0765 5.9 424
344.0313 0.7 50
347.0596 1.9 136
349.0747 9 646
350.0476 2.3 165
351.0524 2.6 186
352.0679 0.9 64
359.0583 1.7 122
362.0564 2.4 172
363.0549 1.1 79
365.0696 9.6 689
366.0789 2.5 179
377.0721 8.8 632
395.0802 13.9 999
412.0828 1.5 107
542.1686 2.9 208
//