MassBank Record: KO002761

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Daunorubicin; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: INCHIKEY STQGQHZAVUOBTE-UHFFFAOYSA-N
CH$LINK: KEGG C01907
CH$LINK: NIKKAJI J3.149F
CH$LINK: PUBCHEM SID:5016

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.
  129.9 49505.0 43.0
  241.3 133664.0 116.0
  294.4 519802.0 450.0
  304.7 24752.5 21.0
  312.3 39604.0 34.0
  316.5 14851.5 13.0
  321.2 148515.0 129.0
  363.2 94059.5 81.0
  363.7 94059.5 81.0
  376.2 14851.5 13.0
  381.4 1153470.0 999.0
  395.9 39604.0 34.0
  399.2 623763.0 540.0
  455.8 9901.0 9.0
  465.5 34653.5 30.0
  492.3 14851.5 13.0
  522.5 29703.0 26.0
  528.2 688120.0 596.0
//