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MassBank Record: KO002719

Doxorubicin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002719
RECORD_TITLE: Doxorubicin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03k9-4309000000-92f6a89dbeeee648286d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.000 267327.0 93
  70.900 44554.5 16
  72.000 866337.5 301
  84.300 49505.0 17
  86.100 1524754.0 531
  94.900 123762.5 43
  112.000 183168.5 64
  113.300 806931.5 281
  130.000 970298.0 338
  148.000 24752.5 9
  149.000 44554.5 16
  214.100 29703.0 10
  305.700 19802.0 7
  306.500 44554.5 16
  321.400 1509902.5 525
  323.700 19802.0 7
  333.600 297030.0 103
  333.900 14851.5 5
  337.700 44554.5 16
  346.300 262376.5 91
  361.300 2871290.0 999
  379.300 376238.0 131
//

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