ACCESSION: MSBNK-BAFG-CSL2311094124
RECORD_TITLE: Doxorubicin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-052k-1269000000-7a69733aa5fcdb71f7ab
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  69.0392 0.5 41
  71.0518 0.4 33
  72.0465 0.9 74
  86.0607 3.7 305
  113.0591 0.7 57
  118.0377 0.5 41
  121.0288 0.8 66
  121.0631 0.6 49
  121.0768 0.5 41
  130.0852 1.7 140
  135.0421 1.3 107
  145.0287 0.4 33
  176.0605 0.5 41
  191.0841 0.4 33
  202.0739 0.9 74
  204.0554 0.6 49
  206.0781 0.6 49
  217.0633 0.5 41
  218.0725 0.7 57
  219.0785 0.8 66
  224.0111 0.5 41
  231.0796 0.8 66
  232.0517 1.6 132
  233.0578 0.7 57
  234.0656 0.6 49
  245.0588 0.5 41
  247.0763 1.2 99
  259.0722 0.8 66
  261.053 1.4 115
  262.0594 1.7 140
  272.0519 0.5 41
  273.0515 0.7 57
  275.0697 0.7 57
  278.056 0.7 57
  287.0679 1.6 132
  289.0476 1.8 148
  290.0523 2.5 206
  302.057 0.6 49
  303.0614 0.5 41
  305.0459 0.6 49
  305.0775 0.9 74
  306.0497 9.5 784
  307.0577 1.2 99
  308.0803 0.5 41
  315.0636 0.4 33
  317.0439 0.6 49
  318.0551 1.5 123
  321.0791 1.4 115
  329.0477 2.3 189
  345.0328 0.8 66
  346.046 12.1 999
//