ACCESSION: MSBNK-BAFG-CSL2311092323
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$SPLASH: splash10-000j-0009000000-a58ebdf7f97981a1bd60
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  283.0643 1.3 78
  291.0689 1.6 96
  293.0482 0.9 54
  294.0588 2.6 156
  295.0637 1.7 102
  303.0657 1 60
  304.0419 1 60
  305.0454 1.1 66
  306.057 6.9 415
  307.0635 3.7 222
  308.0706 1.1 66
  309.079 14.3 860
  318.0612 1.2 72
  319.0619 5.9 355
  320.0783 1.4 84
  321.044 4.3 258
  321.0806 8.5 511
  322.0503 4.4 264
  323.0603 2.6 156
  333.0783 2.9 174
  334.0517 7 421
  335.0602 11.2 674
  336.0683 9 541
  337.0757 12.3 740
  344.0364 1.1 66
  347.0628 3.3 198
  348.0701 2.4 144
  349.037 0.9 54
  349.0745 16.6 999
  350.0463 3.3 198
  351.0533 7 421
  352.0637 2.2 132
  359.0605 1.8 108
  362.0483 3.1 186
  363.0658 1 60
  365.0712 13.3 800
  366.0823 2.4 144
  377.0719 12.5 752
  380.0596 1.6 96
  395.0798 7.8 469
  412.0869 1.8 108
//