ACCESSION: MSBNK-Keio_Univ-KO002718
RECORD_TITLE: Doxorubicin; 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 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 30 V

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

PK$SPLASH: splash10-03n9-2309000000-765c51f4c6a4071a3e0f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.000 252475.5 84
  72.100 435644.0 144
  84.000 44554.5 15
  85.900 1034654.5 343
  95.100 94059.5 31
  112.600 178218.0 59
  113.400 841585.0 279
  130.000 2158418.0 715
  148.900 19802.0 7
  214.500 34653.5 11
  321.600 1559407.5 517
  333.300 44554.5 15
  351.600 29703.0 10
  361.500 3014854.5 999
  379.500 2519804.5 835
  380.400 34653.5 11
  395.200 9901.0 3
  397.300 915842.5 303
//