ACCESSION: MSBNK-BAFG-CSL2311106506
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-03ka-0109000000-5fa87d7c1aea0c018789
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  69.0367 1.2 31
  72.0462 2.3 60
  86.0618 7.2 188
  95.0498 1 26
  112.0748 2.9 76
  113.0592 4.4 115
  113.0765 0.7 18
  130.0851 8.2 215
  135.0443 0.5 13
  148.0962 1.6 41
  287.072 1 26
  290.0612 0.5 13
  303.065 0.6 15
  305.0819 1.6 41
  306.0518 4.1 107
  315.0711 0.5 13
  318.0443 0.9 23
  320.0677 0.4 10
  321.0773 30.9 810
  333.076 4.1 107
  337.0726 0.5 13
  346.0493 14.3 374
  351.0852 1 26
  361.0718 38.1 999
  361.135 0.6 15
  364.0648 0.7 18
  379.0827 15.4 403
  397.0945 8 209
  526.1738 2 52
  544.1892 2.6 68
//