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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000431

Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 25.0 eV; [M]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000431
RECORD_TITLE: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside; LC-ESI-ITFT; MS2; CE 25.0 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$NAME: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside
CH$COMPOUND_CLASS: Natural Product; Anthocyanin
CH$FORMULA: C47H55O27+
CH$EXACT_MASS: 1051.29307
CH$SMILES: C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC5=C([O+]=C6C=C(C=C(C6=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O
CH$IUPAC: InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28?,29?,30?,32-,33-,34-,35-,36?,37?,38?,39?,40+,41+,43+,44+,45-,46-,47-/m1/s1
CH$LINK: PUBCHEM CID:44256802
CH$LINK: INCHIKEY OPWPCWHMCUWCGG-XKYKWVHPSA-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 CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0eV
AC$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 572.574 s

MS$FOCUSED_ION: PRECURSOR_M/Z 1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-0090100000-cf77d6cbb748938d318b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  74.796913 14396.450195 2
  147.044235 39082.171875 7
  188.12178 8643.819336 2
  286.842163 17660.5625 3
  286.955902 12059.485352 2
  286.983948 25860.332031 4
  287.005981 19590.771484 3
  287.055603 5753197.5 999
  287.096649 18899.912109 3
  287.119659 22654.851562 4
  287.227081 11857.310547 2
  287.26358 14503.623047 3
  288.058807 850496.125 148
  289.060913 71058.796875 12
  291.601288 15113.235352 3
  299.188416 25611.328125 4
  449.108734 627701.4375 109
  450.111938 131409.0 23
  451.112732 16705.480469 3
  889.243103 42165.378906 7
  890.251221 17518.412109 3
//

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