ACCESSION: MSBNK-Univ_Connecticut-CO000148
RECORD_TITLE: Doxorubicin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03k9-1109000000-ef8da46118cfd73d1756
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.0329 355.367 36
  72.0437 812.994 81
  86.0602 1913.559 191
  95.0502 114.859 11
  112.076 253.785 25
  113.06 964.407 96
  130.0863 2366.102 236
  306.0505 233.22 23
  321.0747 6310.734 630
  323.0919 111.017 11
  333.0755 1022.599 102
  337.0705 107.571 11
  346.0472 1863.842 186
  351.0865 231.412 23
  361.0707 10000 999
  379.0809 1323.164 132
  397.0934 114.011 11
//