ACCESSION: MSBNK-BAFG-CSL2311092335
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-02tm-0590000000-d89f13330f2b9ed6e064
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  65.0401 0.2 66
  93.0382 0.3 99
  101.0402 0.2 66
  116.026 0.5 166
  117.0349 1 333
  129.037 0.2 66
  145.028 0.7 233
  151.0539 0.5 166
  152.0616 0.2 66
  154.0429 0.2 66
  163.0536 0.3 99
  164.0634 0.2 66
  165.036 0.2 66
  165.0735 0.4 133
  167.0491 0.4 133
  172.0145 0.3 99
  173.0251 0.6 199
  176.0585 0.2 66
  179.0511 0.4 133
  180.0631 0.6 199
  181.0615 0.2 66
  181.0691 0.2 66
  191.0533 2.2 732
  193.0684 0.4 133
  194.044 0.2 66
  195.0404 0.4 133
  195.0513 0.2 66
  206.0419 0.4 133
  207.0488 0.8 266
  208.0508 0.4 133
  209.0655 0.3 99
  210.034 0.2 66
  219.048 3 999
  220.0525 0.5 166
  221.0587 0.4 133
  232.0535 0.6 199
  233.0686 0.3 99
  235.0437 2.1 699
  236.0572 0.3 99
  237.0621 0.4 133
  247.0427 1.3 432
  248.0499 1.6 532
  259.0337 0.2 66
  263.0371 1.3 432
  264.0416 0.8 266
  265.0463 0.2 66
  276.0443 0.6 199
  291.0282 0.3 99
  292.0281 0.5 166
//