ACCESSION: MSBNK-BAFG-CSL2311106507
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0f9i-1890000000-ce9a694bd1abcd9c43e9
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  69.0366 0.5 138
  72.0461 0.5 138
  77.0406 1 277
  86.0614 1.4 388
  89.0383 0.5 138
  95.0487 0.4 111
  102.0457 0.6 166
  113.0594 0.5 138
  115.0545 0.8 222
  116.0268 0.4 111
  117.0317 0.4 111
  118.0427 0.5 138
  121.0296 0.7 194
  128.0222 0.5 138
  129.0359 0.7 194
  130.0419 0.6 166
  135.0465 0.4 111
  142.0379 0.4 111
  145.0369 0.6 166
  151.0518 0.5 138
  152.062 0.7 194
  157.0275 0.6 166
  165.0698 1.7 471
  175.0523 0.8 222
  176.06 3.6 999
  177.0678 1.1 305
  178.0796 1.3 360
  187.0539 1.3 360
  188.0597 0.9 249
  189.069 3.4 943
  194.0717 0.7 194
  200.0608 0.8 222
  201.0672 0.9 249
  202.0777 2.8 776
  203.0862 0.5 138
  204.0547 2.7 749
  205.0652 2.9 804
  206.0689 0.4 111
  216.0557 1.2 333
  217.0651 0.7 194
  221.0594 0.8 222
  229.0634 0.8 222
  230.0686 0.5 138
  231.0798 0.7 194
  232.0534 0.8 222
  233.0579 1.8 499
  234.0661 0.6 166
  244.0506 1 277
  245.0632 0.8 222
  249.0539 1.6 444
  261.0518 1 277
  273.0518 0.5 138
  289.0457 1.8 499
//