ACCESSION: MSBNK-BAFG-CSL2311106503
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0k9i-1591000000-f2501eb8bc5773b50d30
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  58.0679 0.5 134
  60.0509 0.6 161
  69.0351 0.6 161
  72.0465 0.5 134
  77.04 1.1 297
  86.0607 2.6 702
  89.04 0.5 134
  112.0755 0.4 108
  113.0586 0.7 188
  115.0516 0.4 108
  117.0331 0.4 108
  118.0391 0.5 134
  121.0261 0.5 134
  128.026 0.6 161
  129.0349 0.8 216
  135.0418 0.8 216
  142.0415 0.5 134
  144.0204 0.7 188
  152.0611 0.7 188
  165.07 1.7 458
  169.0281 0.4 108
  170.0397 0.7 188
  172.0119 0.5 134
  173.0281 0.6 161
  176.0603 3.7 999
  177.0725 0.7 188
  178.0772 1.5 404
  187.055 1.2 323
  189.0692 2.1 567
  194.0762 0.6 161
  201.0703 1.2 323
  202.0787 3.4 917
  203.0828 0.7 188
  204.0559 2.4 647
  205.0642 2.4 647
  206.0725 1 269
  213.0718 1.1 297
  216.0564 0.8 216
  217.0632 0.6 161
  219.0747 0.6 161
  221.0603 1.9 513
  229.0652 0.6 161
  230.0702 0.6 161
  231.0817 0.7 188
  232.0527 0.9 242
  233.062 2 539
  234.0666 1.2 323
  244.0488 1.2 323
  245.06 0.9 242
  247.0782 0.5 134
  249.0526 1.7 458
  258.0638 0.4 108
  259.08 0.6 161
  261.0502 1.2 323
  262.0622 0.7 188
  273.0534 1 269
  277.0559 0.8 216
  278.0627 0.5 134
  289.0477 2.8 755
  290.0591 0.4 108
  305.0465 0.8 216
  306.0533 1.9 513
  317.0459 1.3 351
  329.0498 0.5 134
  346.0445 0.6 161
//