ACCESSION: MSBNK-BAFG-CSL2311094117
RECORD_TITLE: Doxorubicin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 7.064 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$SPLASH: splash10-0k9i-1292000000-830e3d2bac673cb827cd
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  69.0371 0.5 178
  72.0472 0.8 285
  77.0411 0.7 249
  86.0616 2.8 999
  91.056 0.4 142
  113.0626 0.5 178
  115.0534 0.5 178
  118.0427 0.6 214
  130.0853 0.6 214
  145.029 0.8 285
  176.0595 1.1 392
  177.0666 0.5 178
  178.0765 0.7 249
  189.0701 1.2 428
  191.0888 0.5 178
  200.0639 0.5 178
  201.0675 0.5 178
  202.0746 1.6 570
  203.0833 0.7 249
  204.0565 1.8 642
  205.0616 1.4 499
  206.0707 0.6 214
  218.0684 0.5 178
  219.0782 0.5 178
  221.0568 0.6 214
  231.0802 0.5 178
  232.0545 1.7 606
  233.056 0.9 321
  234.0662 1 356
  244.0541 0.8 285
  245.0648 0.6 214
  247.0745 0.7 249
  249.0529 1.2 428
  261.0512 0.6 214
  262.064 1.3 463
  272.0447 0.7 249
  273.0552 1.2 428
  277.0465 0.4 142
  278.0588 0.5 178
  289.0481 2.6 927
  290.0543 0.4 142
  305.0379 0.5 178
  306.0511 1.9 677
  317.0413 0.9 321
  318.049 0.8 285
  329.0426 0.9 321
  346.0479 2 713
//