ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000212
RECORD_TITLE: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; HCD; CE 0.0 eV; [M]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside
CH$COMPOUND_CLASS: Natural Product; Anthocyanin
CH$FORMULA: C₅₈H₆₅O₃₁⁺
CH$EXACT_MASS: 1257.35098
CH$SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H]([C@@H](CO[C@H]2O[C@@H]3[C@@H](OC([C@H](C3O)O)COC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)OC6=C([O+]=C7C=C(C=C(C7=C6)O[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O
CH$IUPAC: InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37?,38?,39?,42-,44-,45-,46-,47?,48?,49?,50+,51+,53?,54+,55-,56-,57+,58-/m1/s1
CH$LINK: PUBCHEM CID:44256805
CH$LINK: INCHIKEY QPUCGPFRKWVURQ-LDJKGKMASA-O

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 629.661 s

MS$FOCUSED_ION: PRECURSOR_M/Z 1257
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0a4i-0090000000-a1ab119e8e94b2770def
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.979626 35684.234375 10
  60.198124 35462.582031 10
  66.79393 37958.347656 10
  69.919418 36059.128906 10
  71.530602 42669.5 12
  74.788437 87714.5625 24
  75.074387 40124.558594 11
  79.425537 36749.492188 10
  81.048698 39435.804688 11
  98.837044 39365.667969 11
  101.811272 34336.925781 9
  104.481377 48610.242188 13
  110.905472 44900.296875 12
  111.034737 38056.25 10
  122.356224 47538.949219 13
  133.4814 44402.289062 12
  135.547424 41176.996094 11
  157.656616 53737.59375 15
  157.851715 42713.445312 12
  160.491638 37724.054688 10
  187.642517 40876.578125 11
  188.471451 37538.683594 10
  216.283691 41321.761719 11
  246.132492 36831.761719 10
  265.346527 42944.6875 12
  288.297668 41919.734375 12
  291.602051 98573.710938 27
  295.536804 38911.34375 11
  299.153412 188658.078125 52
  305.725281 47556.390625 13
  324.584808 40313.941406 11
  345.03186 43845.132812 12
  348.628998 36466.167969 10
  429.131805 48496.226562 13
  431.396851 41222.75 11
  454.480804 43913.773438 12
  542.606201 44072.515625 12
  658.085449 49968.867188 14
  861.833313 52596.601562 14
  932.794861 40630.605469 11
  1058.956787 45411.640625 12
  1083.706055 39018.394531 11
  1153.681396 39646.191406 11
  1257.353516 3630008.5 999
  1258.357788 2284086.5 629
//