ACCESSION: MSBNK-Keio_Univ-KO008944
RECORD_TITLE: Doxorubicin; LC-ESI-IT; MS2; m/z: 544; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: CHEBI 28748
CH$LINK: KEGG C01661
CH$LINK: PUBCHEM 4809
CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 544
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-0009110000-b02fe922ead85df5cbd0
PK$ANNOTATION: m/z struct. num formula mass
  361.0 1 1 C21H13O6 361.07121
  379.0 0 1 C21H15O7 379.08178
  397.1 0 1 C21H17O8 397.09234
  525.9 0 1 C27H28NO10 526.17132
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  171.9 1.67 1
  292.6 5.20 4
  303.0 3.53 2
  321.1 88.11 62
  322.2 3.46 2
  337.1 8.07 6
  346.2 3.40 2
  351.2 5.14 4
  361.0 162.66 114
  364.1 3.40 2
  378.0 5.14 4
  379.0 197.50 139
  380.7 11.53 8
  383.1 15.54 11
  386.1 4.20 3
  389.1 9.53 7
  390.2 1.53 1
  391.0 21.06 15
  392.2 14.86 10
  396.3 7.73 5
  397.1 1420.91 999
  398.1 19.06 13
  399.2 26.26 18
  400.1 5.00 4
  401.1 10.66 7
  402.2 3.33 2
  414.0 20.13 14
  415.1 12.93 9
  415.8 14.66 10
  416.8 18.59 13
  417.8 20.45 14
  419.9 32.20 23
  421.8 5.27 4
  426.2 4.46 3
  427.7 13.19 9
  436.0 7.67 5
  438.1 5.47 4
  441.3 1.80 1
  455.9 2.80 2
  459.1 32.60 23
  498.9 3.73 3
  499.9 12.93 9
  500.9 2.20 2
  508.1 10.87 8
  524.9 34.12 24
  525.9 207.41 146
  527.0 3.20 2
  542.0 0.87 1
  543.8 2.53 2
  544.5 2.00 1
  574.0 3.27 2
  584.1 9.79 7
  588.8 6.79 5
//