ACCESSION: MSBNK-BAFG-CSL2311106493
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0f9i-1950000000-2203762e190e6c972eea
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.0705 0.5 86
  60.0484 0.4 68
  69.0363 0.4 68
  72.049 0.8 137
  77.0415 0.9 155
  86.0632 2.3 396
  89.0384 0.5 86
  102.0449 0.6 103
  113.0389 0.5 86
  114.0456 0.5 86
  115.0559 0.8 137
  116.0265 0.6 103
  118.0426 0.4 68
  128.0293 0.5 86
  129.0382 0.4 68
  142.0413 0.6 103
  151.0529 0.8 137
  152.0628 1.6 275
  163.0558 0.7 120
  165.0711 3.2 551
  175.052 0.6 103
  176.0623 5.8 999
  177.0685 1.1 189
  178.0782 1.2 206
  186.0343 0.4 68
  187.0555 1.5 258
  188.0613 1 172
  189.0703 3.5 602
  189.0947 0.4 68
  200.065 0.9 155
  201.0699 0.8 137
  202.0777 2.1 361
  202.0984 0.4 68
  204.058 1.4 241
  205.0668 2.1 361
  216.0643 0.8 137
  217.0679 0.4 68
  218.0688 0.5 86
  221.06 1.1 189
  229.0649 0.6 103
  231.0897 0.4 68
  232.0519 0.4 68
  233.0629 1.6 275
  234.0667 0.4 68
  245.0607 0.6 103
  249.0576 1.3 223
  273.0501 0.6 103
  289.0486 1 172
//