ACCESSION: MSBNK-Keio_Univ-KO002763
RECORD_TITLE: Daunorubicin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-0329000000-335783119c4b159e65d2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.300 14851.5 15
  85.800 59406.0 59
  111.700 24752.5 24
  113.300 49505.0 49
  130.100 222772.5 220
  189.100 163366.5 162
  197.400 74257.5 73
  225.100 59406.0 59
  241.400 103960.5 103
  263.000 49505.0 49
  264.500 34653.5 34
  294.100 202970.5 201
  304.200 94059.5 93
  321.600 1009902.0 999
  363.500 257426.0 255
  388.600 9901.0 10
//