MassBank Record: KO000634



 Doxorubicin; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000634
RECORD_TITLE: Doxorubicin; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 542 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0000090000-395bf0f95405dfaebb78 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 140.900 19802.0 2 337.000 19802.0 2 373.300 24752.5 2 389.400 19802.0 2 395.200 1113862.5 102 410.600 39604.0 4 438.200 29703.0 3 453.000 39604.0 4 482.500 34653.5 3 542.500 10891100.0 999 //