ACCESSION: MSBNK-Keio_Univ-KO002765
RECORD_TITLE: Daunorubicin; 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 D106

CH$NAME: Daunorubicin
CH$NAME: Daunomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₂₉NO₁₀
CH$EXACT_MASS: 527.17915
CH$SMILES: Oc(c34)c(c1c(O)c3c(c(c(OC)5)c(ccc5)c4=O)=O)C[C@](C(C)=O)(C[C@@H]1OC(C2)O[C@@H](C)[C@@H](O)[C@@H](N)2)O
CH$IUPAC: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
CH$LINK: CAS 20830-81-3
CH$LINK: KEGG C01907
CH$LINK: NIKKAJI J3.149F
CH$LINK: PUBCHEM SID:5016
CH$LINK: INCHIKEY STQGQHZAVUOBTE-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 528
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-5009000000-62ac78e22f93a7270809
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  68.800 74257.5 217
  71.900 34653.5 101
  86.100 133663.5 391
  130.100 34653.5 101
  263.200 14851.5 43
  306.400 84158.5 246
  321.300 341584.5 999
//