ACCESSION: MSBNK-Univ_Connecticut-CO000147
RECORD_TITLE: Doxorubicin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Doxorubicin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₂₉NO₁₁
CH$EXACT_MASS: 543.17406
CH$SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(=O)C([H])([H])O[H])(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])O[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
CH$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$LINK: PUBCHEM CID:1691
CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 544.18200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ta-0109000000-3096951ab8e83baad6a4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0332 249.453 25
  72.0446 359.808 36
  86.061 913.321 91
  112.0764 160.766 16
  113.0609 851.277 85
  130.0871 4981.752 498
  148.0971 242.655 24
  321.0768 4558.85 455
  333.0771 241.104 24
  361.0729 6660.584 665
  379.0831 10000 999
  397.0936 6993.613 699
  544.1822 156.661 16
//