MassBank Record: KO002720



 Doxorubicin; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002720
RECORD_TITLE: Doxorubicin; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D064

CH$NAME: Doxorubicin CH$NAME: Adriamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C27H29NO11 CH$EXACT_MASS: 543.17406 CH$SMILES: c(c43)(C[C@](C(=O)CO)(C[C@@H]4OC(C5)O[C@@H](C)[C@@H](O)[C@@H](N)5)O)c(O)c(c1c(O)3)c(c(c2)c(c(OC)cc2)c1=O)=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: CAS 23214-92-8 CH$LINK: KEGG C01661 CH$LINK: NIKKAJI J3.792C CH$LINK: PUBCHEM SID:4809
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 544 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01w1-9108000000-7c2873d041148b16537b PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 68.200 24752.5 22 69.300 301980.5 263 71.100 59406.0 52 72.100 579208.5 504 84.400 24752.5 22 86.000 1148516.0 999 95.000 54455.5 47 104.100 34653.5 30 113.400 183168.5 159 130.200 212871.5 185 134.700 34653.5 30 228.900 9901.0 9 287.500 29703.0 26 306.300 74257.5 65 321.400 564357.0 491 333.300 173267.5 151 346.400 673268.0 586 351.600 44554.5 39 361.300 544555.0 474 364.600 29703.0 26 //