ACCESSION: MSBNK-Univ_Connecticut-CO000149
RECORD_TITLE: Doxorubicin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-01vk-2109000000-cc1aaa432073610e985f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.0645 178.706 18
  60.0437 176.517 18
  69.0326 559.502 56
  71.049 407.761 41
  72.0442 1898.507 190
  84.0799 119.005 12
  86.0605 4454.726 445
  95.0497 328.259 33
  112.076 375.323 37
  113.0603 1334.328 133
  121.0655 353.93 35
  130.0865 1553.234 155
  131.0483 106.667 11
  135.044 581.194 58
  145.0295 279.701 28
  217.0504 127.164 13
  275.0686 206.368 21
  277.086 147.463 15
  287.07 522.587 52
  290.0572 177.413 18
  293.0812 390.547 39
  302.0583 110.746 11
  303.0644 360.597 36
  305.0815 370.348 37
  306.0516 2440.796 244
  315.0656 498.408 50
  318.0526 152.637 15
  321.0755 7483.582 748
  323.0901 276.119 28
  332.069 155.522 16
  333.0762 1563.184 156
  336.0636 112.537 11
  337.0703 123.98 12
  343.0629 177.313 18
  346.0474 10000 999
  351.0874 181.791 18
  361.0711 4628.856 462
  364.0593 240.896 24
  379.0828 229.95 23
//