ACCESSION: MSBNK-Keio_Univ-KO008924
RECORD_TITLE: Daunorubicin; LC-ESI-IT; MS2; m/z: 528; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: CHEBI 4330
CH$LINK: KEGG C01907
CH$LINK: PUBCHEM 5016
CH$LINK: INCHIKEY STQGQHZAVUOBTE-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 528
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03l0-0029050000-5c8f819a092f60198634
PK$ANNOTATION: m/z struct. num formula mass
  363.2 1 1 C21H15O6 363.08686
  380.9 0 1 C21H17O7 381.09743
  511.3 1 1 C27H27O10 511.16042
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  230.3 28.05 653
  298.1 2.91 68
  301.1 2.53 59
  321.1 35.00 815
  328.2 9.47 221
  344.2 2.13 50
  363.2 42.89 999
  379.4 3.60 84
  380.9 15.20 354
  384.5 4.47 104
  511.3 7.82 182
  516.8 10.13 236
  519.1 12.61 294
  521.6 7.20 168
  527.0 14.92 348
  527.6 2.26 53
  564.2 11.60 270
  577.0 1.80 42
//