ACCESSION: MSBNK-BAFG-CSL2311106501
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a4s-1395000000-1611ea2724041074e61b
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  58.0687 0.9 104
  60.0473 0.6 69
  60.0588 0.5 58
  69.0355 0.9 104
  71.0508 0.7 81
  72.0479 0.7 81
  77.0412 0.6 69
  86.06 2.9 336
  89.0422 0.5 58
  107.0541 0.4 46
  112.0734 0.7 81
  113.0585 0.9 104
  118.0399 0.4 46
  121.0619 0.6 69
  129.0337 0.5 58
  130.0392 0.4 46
  130.0862 0.7 81
  135.0447 1.1 127
  144.0255 0.5 58
  145.0272 0.8 92
  157.0265 0.4 46
  165.0717 0.6 69
  169.0334 0.4 46
  170.0344 0.5 58
  176.0596 0.5 58
  178.0797 0.7 81
  184.0186 0.5 58
  186.0273 0.5 58
  187.035 0.4 46
  189.0678 1.3 151
  202.0766 1.8 209
  203.0851 0.6 69
  204.0579 1.7 197
  205.0637 1.1 127
  206.0711 0.8 92
  217.0618 0.9 104
  218.0705 0.9 104
  219.082 0.6 69
  221.0574 1 116
  229.0615 0.4 46
  231.0832 1 116
  232.0525 1.4 162
  233.0603 1.1 127
  234.0677 1.5 174
  244.0498 1.1 127
  245.0607 0.8 92
  246.075 0.9 104
  247.0734 1.6 185
  249.0519 1.4 162
  250.0612 0.5 58
  257.0596 0.6 69
  258.0734 0.4 46
  259.0736 0.9 104
  260.0423 0.7 81
  261.0534 1.1 127
  262.0606 1.4 162
  272.0495 0.9 104
  273.0561 1.1 127
  275.0711 0.6 69
  278.0561 0.9 104
  279.0713 0.5 58
  289.0493 4.3 499
  290.0568 2.3 267
  291.068 0.6 69
  305.0482 1.1 127
  306.0514 8.6 999
  307.0564 1 116
  317.0469 1.2 139
  318.05 1 116
  329.0449 2.5 290
  345.0403 1.1 127
  346.0475 5.5 638
//