ACCESSION: MSBNK-Keio_Univ-KO002717
RECORD_TITLE: Doxorubicin; LC-ESI-QQ; MS2; CE:20 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 D064

CH$NAME: Doxorubicin
CH$NAME: Adriamycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₂₉NO₁₁
CH$EXACT_MASS: 543.17406
CH$SMILES: c(c43)(C[C@](C(=O)CO)(C[C@@H]4OC(C5)O[C@@H](C)[C@@H](O)[C@@H](N)5)O)c(O)c(c1c(O)3)c(c(c2)c(c(OC)cc2)c1=O)=O
CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
CH$LINK: CAS 23214-92-8
CH$LINK: KEGG C01661
CH$LINK: NIKKAJI J3.792C
CH$LINK: PUBCHEM SID:4809
CH$LINK: INCHIKEY AOJJSUZBOXZQNB-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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 544
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0209000000-c4a3839f2387a057829b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.100 232673.5 31
  113.200 603961.0 80
  130.200 2653468.0 351
  148.400 99010.0 13
  169.900 14851.5 2
  170.600 24752.5 3
  321.400 470297.5 62
  333.200 9901.0 1
  361.500 490099.5 65
  379.500 2217824.0 293
  397.500 7549512.5 999
  544.700 252475.5 33
//