ACCESSION: MSBNK-Keio_Univ-KO002762
RECORD_TITLE: Daunorubicin; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-022c-0139000000-f8c822e372816c7a248f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.200 24752.5 30
  130.000 153465.5 189
  189.300 108911.0 134
  241.500 128713.0 158
  244.000 39604.0 49
  259.900 24752.5 30
  294.400 366337.0 451
  296.400 14851.5 18
  321.500 811882.0 999
  363.500 559406.5 688
  381.500 148515.0 183
  528.200 29703.0 37
//