ACCESSION: MSBNK-BAFG-CSL2311094114
RECORD_TITLE: Doxorubicin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
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$NAME: Doxorubicin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₇H₂₉NO₁₁
CH$EXACT_MASS: 543.1741
CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O
CH$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/t10-,13-,15-,17-,22+,27-/m0/s1
CH$LINK: CAS 23214-92-8
CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 7.064 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$SPLASH: splash10-052b-1029000000-4a38578df754d2d590d1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  58.0709 0.4 21
  69.0381 0.6 32
  71.0546 0.4 21
  72.0463 0.8 43
  86.0613 3.1 167
  113.0594 0.6 32
  121.0653 0.9 48
  130.085 0.9 48
  135.0448 1.2 64
  145.0276 0.5 27
  217.0473 0.7 37
  231.077 0.7 37
  232.0497 0.4 21
  234.0632 0.6 32
  247.0736 0.9 48
  259.0773 1.1 59
  262.0581 1 54
  273.0535 0.9 48
  275.0674 0.9 48
  278.0545 0.6 32
  287.0683 1.6 86
  289.0467 0.9 48
  290.0585 1.4 75
  303.0665 0.7 37
  305.0695 0.5 27
  305.0853 1 54
  306.0513 9.5 513
  307.0591 0.6 32
  315.0671 0.8 43
  318.0483 1.3 70
  319.0601 0.6 32
  320.0703 0.4 21
  321.0741 4 216
  323.0944 0.6 32
  329.0455 1.2 64
  333.0735 1 54
  343.0455 0.6 32
  345.0296 0.5 27
  345.0623 0.4 21
  346.046 18.5 999
  361.0671 1.2 64
//