ACCESSION: MSBNK-Keio_Univ-KO002720
RECORD_TITLE: Doxorubicin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01w1-9108000000-7c2873d041148b16537b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.200 24752.5 22
  69.300 301980.5 263
  71.100 59406.0 52
  72.100 579208.5 504
  84.400 24752.5 22
  86.000 1148516.0 999
  95.000 54455.5 47
  104.100 34653.5 30
  113.400 183168.5 159
  130.200 212871.5 185
  134.700 34653.5 30
  228.900 9901.0 9
  287.500 29703.0 26
  306.300 74257.5 65
  321.400 564357.0 491
  333.300 173267.5 151
  346.400 673268.0 586
  351.600 44554.5 39
  361.300 544555.0 474
  364.600 29703.0 26
//