ACCESSION: MSBNK-BAFG-CSL2311106494
RECORD_TITLE: Epirubicin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-053i-1392000000-ae9e96c792411cda21ef
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  60.0496 0.7 148
  60.0633 0.4 85
  69.0373 0.9 191
  71.0534 0.5 106
  72.0466 0.8 170
  77.0404 0.9 191
  86.0612 2.4 510
  86.0719 0.5 106
  89.0396 0.5 106
  112.0752 0.7 148
  113.0634 0.8 170
  115.0527 0.5 106
  118.041 0.5 106
  121.0273 0.8 170
  128.024 0.4 85
  129.0358 0.5 106
  130.0852 0.9 191
  131.0469 0.5 106
  133.0242 0.5 106
  135.0442 0.6 127
  144.0208 0.5 106
  145.0293 0.9 191
  165.0677 1 212
  170.0367 0.6 127
  172.0128 0.5 106
  173.0224 0.6 127
  176.0604 1.5 318
  178.0765 1.2 255
  184.0188 0.6 127
  189.0695 2 425
  193.0674 0.5 106
  200.0618 0.5 106
  201.0685 0.8 170
  202.0802 2 425
  203.0861 1.2 255
  204.0572 2.1 446
  205.0648 2.1 446
  206.0691 0.7 148
  213.07 0.5 106
  216.0589 0.8 170
  217.0673 0.8 170
  218.0749 0.4 85
  219.0792 0.7 148
  221.0627 1.1 233
  223.0748 0.5 106
  229.0714 0.6 127
  231.0819 1 212
  232.0533 1.9 403
  233.0591 1.8 382
  234.0713 1.7 361
  244.051 1.7 361
  245.0572 0.9 191
  247.0746 1.3 276
  249.0546 1.6 340
  250.0625 0.6 127
  259.0764 0.6 127
  260.0508 0.6 127
  261.0562 1.6 340
  262.0626 1.5 318
  272.0482 0.7 148
  273.0568 1 212
  275.0743 0.6 127
  277.0519 0.8 170
  289.0529 4.1 871
  290.0614 0.7 148
  301.0506 0.7 148
  305.0489 1.1 233
  306.0515 4.7 999
  317.0427 0.8 170
  318.0548 0.4 85
  319.0603 0.8 170
  329.0453 1.2 255
  345.0401 1 212
  346.0487 1.4 297
//