MassBank Record: MSBNK-Univ_Connecticut-CO000149
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
//