ACCESSION: MSBNK-Univ_Connecticut-CO000118
RECORD_TITLE: Daunorubicin; 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$NAME: Daunorubicin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₂₉NO₁₀
CH$EXACT_MASS: 527.17915
CH$SMILES: c(=O)(c12)c(c5O[H])c(c(O[H])c(c35)C(C(C(C3(OC([H])(C([H])([H])4)OC([H])(C([H])(O[H])C([H])(N([H])[H])4)C([H])([H])[H])[H])([H])[H])(O[H])C(=O)C([H])([H])[H])([H])[H])c(c1c(c(c(c2OC([H])([H])[H])[H])[H])[H])=O
CH$IUPAC: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
CH$LINK: PUBCHEM CID:2958
CH$LINK: INCHIKEY STQGQHZAVUOBTE-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$FOCUSED_ION: PRECURSOR_M/Z 528.18709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009000000-3a92f2eff8f9b767f790
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0454 180.401 18
  86.0612 496.869 50
  113.0604 394.49 39
  130.0868 614.277 61
  306.0492 336.255 34
  321.0727 10000 999
  363.0852 1211.647 121
//