ACCESSION: MSBNK-Keio_Univ-KO002761
RECORD_TITLE: Daunorubicin; 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 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 10 V

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

PK$SPLASH: splash10-003v-0029020000-2a96e4e06743fd5c265f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  129.900 49505.0 43
  241.300 133663.5 116
  294.400 519802.5 450
  304.700 24752.5 21
  312.300 39604.0 34
  316.500 14851.5 13
  321.200 148515.0 129
  363.200 94059.5 81
  363.700 94059.5 81
  376.200 14851.5 13
  381.400 1153466.5 999
  395.900 39604.0 34
  399.200 623763.0 540
  455.800 9901.0 9
  465.500 34653.5 30
  492.300 14851.5 13
  522.500 29703.0 26
  528.200 688119.5 596
//