ACCESSION: MSBNK-BAFG-CSL2311106508
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-052k-2279000000-aa8adf5117872d8d6628
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  58.0678 0.6 35
  60.0492 0.7 41
  68.0539 0.5 29
  69.0366 1.3 77
  71.0538 0.4 23
  72.0464 1.3 77
  86.0614 5.4 323
  95.0498 0.5 29
  107.0499 0.8 47
  112.0766 1 59
  113.0605 1 59
  121.0284 0.7 41
  121.0654 0.9 53
  130.0857 1.2 71
  133.0276 0.4 23
  135.0419 2.2 131
  145.0267 1 59
  170.0368 0.5 29
  176.0655 0.4 23
  184.013 0.7 41
  186.0297 0.5 29
  189.0676 0.5 29
  202.0796 0.8 47
  203.0865 0.6 35
  204.0574 0.7 41
  205.0663 0.7 41
  206.0692 0.6 35
  217.0634 1.2 71
  218.0767 0.9 53
  219.0773 0.7 41
  231.076 0.9 53
  231.0873 0.8 47
  232.0536 1.3 77
  233.0638 0.5 29
  234.069 1 59
  244.0536 0.5 29
  245.0666 0.4 23
  246.0665 0.6 35
  247.0766 2.7 161
  249.057 0.5 29
  250.0614 0.5 29
  257.0625 0.4 23
  259.0755 1.5 89
  260.0489 0.8 47
  261.0561 1.1 65
  262.0614 1.9 113
  272.0454 1 59
  273.0524 1 59
  273.0665 0.5 29
  274.0647 0.4 23
  275.0696 1.4 83
  277.0471 0.9 53
  278.0573 1.5 89
  279.0633 0.5 29
  287.0722 2 119
  289.0494 3.7 221
  290.059 3.7 221
  291.0656 0.5 29
  293.0764 0.7 41
  301.0505 0.7 41
  302.0576 0.6 35
  303.0631 0.8 47
  305.0444 0.7 41
  305.0858 1.9 113
  306.0541 13 777
  307.0615 0.9 53
  308.0708 0.8 47
  315.0659 0.6 35
  317.0515 0.5 29
  318.0545 1.8 107
  319.0621 0.7 41
  321.0802 1.7 101
  329.0446 2.9 173
  332.0659 0.4 23
  333.076 0.8 47
  345.04 1.8 107
  346.0498 16.7 999
//