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MassBank Record: CO000150

Doxorubicin; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000150
RECORD_TITLE: Doxorubicin; 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$NAME: Doxorubicin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000b-4129000000-bb1200bf354f1a06c871
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  58.0649 503.418 50
  60.0437 368.961 37
  67.0535 136.281 14
  68.0489 117.024 12
  69.0328 627.507 63
  71.049 761.964 76
  72.0443 1900.638 190
  84.0816 163.058 16
  86.0602 5157.247 515
  91.0545 114.061 11
  95.0491 399.499 40
  105.0338 115.77 12
  112.0766 243.505 24
  113.0601 793.87 79
  121.0652 787.83 79
  130.0862 526.322 53
  131.0494 153.259 15
  133.028 208.409 21
  135.0442 1122.037 112
  145.029 404.74 40
  157.0284 105.424 11
  185.0259 129.444 13
  203.0335 135.141 14
  217.0525 310.278 31
  231.0805 224.818 22
  234.0696 131.267 13
  237.0888 120.328 12
  247.0764 423.428 42
  259.0758 424.111 42
  261.0583 204.763 20
  262.0623 253.418 25
  265.0864 127.621 13
  274.062 122.265 12
  275.0693 504.216 50
  277.0849 238.719 24
  278.0567 237.124 24
  287.0703 1076.572 108
  289.0519 314.38 31
  290.0562 728.236 73
  293.0796 363.149 36
  302.0583 191.317 19
  303.0646 534.982 53
  304.0727 156.335 16
  305.0781 426.846 43
  306.0519 4736.782 473
  307.0593 231.996 23
  308.0671 149.954 15
  315.0642 496.126 50
  317.0441 112.489 11
  318.0528 533.045 53
  319.0608 128.304 13
  321.0762 2496.582 249
  323.0808 129.33 13
  329.0451 484.731 48
  332.0711 102.313 10
  333.0733 496.696 50
  335.0538 124.772 12
  336.0612 146.65 15
  343.059 118.391 12
  345.0414 154.854 15
  346.0469 10000 999
  361.0724 419.098 42
  364.0578 128.988 13
//

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