MassBank Record: KO000637



 Doxorubicin; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000637
RECORD_TITLE: Doxorubicin; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 542 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0009000000-76ee7755bab4ef843e65 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 362.300 148515.0 999 //