MassBank Record: KO002718

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Doxorubicin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: 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$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N
CH$LINK: KEGG C01661
CH$LINK: NIKKAJI J3.792C
CH$LINK: PUBCHEM SID:4809

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.
  69.0 252476.0 84.0
  72.1 435644.0 144.0
  84.0 44554.5 15.0
  85.9 1034650.0 343.0
  95.1 94059.5 31.0
  112.6 178218.0 59.0
  113.4 841585.0 279.0
  130.0 2158420.0 715.0
  148.9 19802.0 7.0
  214.5 34653.5 11.0
  321.6 1559410.0 517.0
  333.3 44554.5 15.0
  351.6 29703.0 10.0
  361.5 3014850.0 999.0
  379.5 2519800.0 835.0
  380.4 34653.5 11.0
  395.2 9901.0 3.0
  397.3 915842.0 303.0
//