ACCESSION: MSBNK-BAFG-CSL2311106498
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$FOCUSED_ION: PRECURSOR_M/Z 544.1813
MS$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$SPLASH: splash10-0f9i-1930000000-cb2208ae841d33f6874e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  44.0569 0.5 72
  60.0475 0.6 86
  68.0529 0.5 72
  69.0357 0.8 115
  72.0477 0.4 57
  77.0388 1 144
  86.06 1.2 173
  89.0399 0.9 130
  102.0459 0.7 101
  113.0368 0.4 57
  115.0521 0.9 130
  116.0247 0.4 57
  118.0396 0.4 57
  128.0215 0.4 57
  129.0344 0.7 101
  139.0518 0.6 86
  144.0236 0.4 57
  145.025 0.6 86
  150.0466 1.2 173
  151.0535 1.4 202
  152.0609 1 144
  163.0538 0.4 57
  164.059 0.6 86
  165.068 2.8 405
  175.056 0.9 130
  176.0613 6.9 999
  177.0692 1.6 231
  178.0768 0.9 130
  187.0523 2.9 419
  188.0615 1.2 173
  189.0694 4.7 680
  200.0625 1.1 159
  201.0683 1.4 202
  202.0754 3.1 448
  204.0551 1.1 159
  205.0646 2.7 390
  217.0657 0.8 115
  221.0603 0.7 101
  233.0653 0.5 72
  249.0521 0.9 130
  289.0506 0.5 72
//