ACCESSION: MSBNK-Univ_Connecticut-CO000120
RECORD_TITLE: Daunorubicin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 528.18709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1119000000-0e9f209a2b51ceefff33
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0655 140.822 14
  60.0447 105.811 11
  69.0337 185.684 19
  71.0505 247.838 25
  72.0453 504.394 50
  86.0614 1503.898 150
  95.0506 160.454 16
  105.0343 123.175 12
  113.0614 343.94 34
  121.0655 626.152 63
  130.0869 167.328 17
  133.0289 161.021 16
  135.045 813.607 81
  157.0285 110.773 11
  185.0226 117.222 12
  237.0896 118.71 12
  247.0745 370.234 37
  262.0609 137.137 14
  265.0837 111.694 11
  275.0686 392.275 39
  277.0793 137.633 14
  278.0562 260.454 26
  289.0514 233.735 23
  290.0563 195.322 20
  293.0789 382.353 38
  303.0644 383.983 38
  305.0468 150.744 15
  306.0502 10000 999
  321.074 3219.702 322
  333.037 137.137 14
//