ACCESSION: MSBNK-Keio_Univ-KO002764
RECORD_TITLE: Daunorubicin; 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 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 40 V

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

PK$SPLASH: splash10-00di-1419000000-ebf7bf5d0f2fae87a9e2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.900 79208.0 85
  85.900 69307.0 74
  95.400 19802.0 21
  112.900 74257.5 79
  130.400 133663.5 143
  167.000 9901.0 11
  189.300 84158.5 90
  197.100 133663.5 143
  241.400 79208.0 85
  244.500 34653.5 37
  321.400 935644.5 999
  362.900 34653.5 37
//