ACCESSION: MSBNK-BAFG-CSL2311092325
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$FOCUSED_ION: PRECURSOR_M/Z 542.1668
MS$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$SPLASH: splash10-014u-0690000000-fe0ebbe6adea5e7c4637
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.0462 0.1 47
  89.0387 0.5 237
  93.0347 0.3 142
  101.0383 0.2 95
  116.0263 0.4 190
  117.0361 0.8 380
  145.0323 0.3 142
  151.057 0.3 142
  152.0564 0.2 95
  154.0438 0.3 142
  163.0544 0.3 142
  165.035 0.1 47
  167.0476 0.3 142
  169.0302 0.1 47
  175.0584 0.2 95
  176.0599 0.2 95
  179.0449 0.5 237
  180.0658 0.3 142
  181.0611 0.3 142
  182.0419 0.3 142
  191.0503 1.8 856
  193.0779 0.2 95
  194.0395 0.2 95
  195.0436 0.7 333
  203.0531 0.1 47
  204.0617 0.3 142
  206.0429 0.4 190
  207.0467 0.8 380
  208.054 0.4 190
  209.0581 0.3 142
  211.0399 0.4 190
  219.0454 2.1 999
  220.0548 0.3 142
  221.0657 0.1 47
  231.0405 0.1 47
  232.0529 0.6 285
  234.0338 0.3 142
  235.0397 1.3 618
  236.0493 0.5 237
  247.028 0.3 142
  247.0458 0.2 95
  248.0514 0.4 190
  252.0404 0.4 190
  260.0487 0.1 47
  263.0299 0.5 237
  264.0397 0.5 237
  292.0412 0.2 95
//