MassBank Record: MSBNK-Univ_Connecticut-CO000150
ACCESSION: MSBNK-Univ_Connecticut-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
//
system version 2.2.6-SNAPSHOT