ACCESSION: MSBNK-BAFG-CSL2311106499
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ug0-1920000000-82ec0871a01b5ae819e3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  44.0575 0.5 69
  60.0501 0.6 83
  72.0477 0.6 83
  77.0412 1 138
  86.0619 1.1 152
  89.0387 0.7 97
  89.0506 0.5 69
  102.0462 0.7 97
  113.0383 0.7 97
  114.0497 0.6 83
  115.0518 0.5 69
  118.0429 0.5 69
  139.055 0.7 97
  150.0457 1.3 180
  151.0554 1.6 222
  152.0634 1.5 208
  163.0576 1 138
  164.0628 0.7 97
  165.0699 2.8 388
  175.056 0.9 124
  176.0627 7.2 999
  177.0707 0.8 111
  178.0759 0.6 83
  187.053 3 416
  188.0605 0.8 111
  189.0698 3 416
  193.0682 0.7 97
  200.0615 1.8 249
  201.0704 1.5 208
  202.0779 1.9 263
  204.0612 0.7 97
  205.0669 1.9 263
  216.0636 0.4 55
  221.0571 0.7 97
  233.055 0.5 69
//