ACCESSION: MSBNK-BAFG-CSL2311094115
RECORD_TITLE: Doxorubicin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.064 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$SPLASH: splash10-054t-1396000000-d5b56c49480bfe262452
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  44.0598 0.5 134
  72.0471 0.6 161
  86.0611 1.7 458
  105.0346 0.6 161
  121.0271 0.5 134
  130.083 0.5 134
  135.0416 0.7 188
  135.0507 0.5 134
  145.024 0.4 108
  176.0616 0.8 216
  178.0746 0.5 134
  189.0712 0.6 161
  201.0711 0.6 161
  202.0776 0.8 216
  203.084 0.9 242
  204.0549 0.5 134
  205.0668 0.4 108
  224.0072 0.6 161
  231.0787 0.9 242
  232.0523 0.6 161
  233.0587 0.5 134
  234.0637 0.4 108
  244.0499 0.7 188
  247.0773 0.8 216
  249.0527 0.4 108
  259.071 0.8 216
  261.0564 0.5 134
  262.0632 0.9 242
  272.0434 0.5 134
  273.0513 0.6 161
  275.0615 0.6 161
  289.0496 1.6 432
  290.055 0.9 242
  305.0471 0.7 188
  306.0506 3.4 917
  307.0589 0.5 134
  317.0502 0.4 108
  318.0436 0.6 161
  329.0453 1.3 351
  346.0484 3.7 999
  346.0847 0.4 108
//