ACCESSION: MSBNK-BAFG-CSL2311106495
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0002-1119000000-dc4644b03d8d40755cb4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  58.0686 0.7 18
  60.0497 0.9 24
  68.052 0.5 13
  69.0364 1.4 37
  71.0511 1 26
  72.0473 2.3 61
  86.0611 8.3 221
  95.0502 1.3 34
  112.0748 1.8 48
  113.0598 2.8 74
  113.0776 0.5 13
  121.0641 1.2 32
  130.086 2.8 74
  135.0431 1.8 48
  145.0278 0.9 24
  163.0361 0.5 13
  202.0824 0.5 13
  203.0851 0.4 10
  231.0755 0.5 13
  232.0536 0.4 10
  234.0736 0.4 10
  247.0758 0.5 13
  249.0995 0.6 16
  259.0758 0.9 24
  261.0558 0.6 16
  262.0639 0.4 10
  275.0684 0.9 24
  277.0506 0.4 10
  277.0881 0.6 16
  287.0722 3.3 88
  289.0466 1.1 29
  290.0559 2 53
  293.0833 1.2 32
  301.0528 0.7 18
  303.0677 1.8 48
  305.0842 2.8 74
  306.0524 15.1 403
  307.057 0.5 13
  309.078 0.6 16
  315.068 1.7 45
  317.0468 0.6 16
  318.0454 0.6 16
  319.0601 0.9 24
  320.0719 0.5 13
  321.078 17.6 470
  323.0943 0.8 21
  329.0416 0.7 18
  332.0727 0.6 16
  333.0769 3.9 104
  336.07 0.9 24
  337.0705 0.9 24
  343.0612 1.3 34
  344.9629 0.5 13
  346.0484 37.4 999
  351.0891 0.5 13
  361.0704 7.8 208
  364.0606 0.6 16
//