ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000219
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 45.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 629.369 s
MS$FOCUSED_ION: PRECURSOR_M/Z 1257
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-000i-0090000000-5e639934a7b0a8ff5b5b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
74.785614 59306.738281 2
115.053627 35990.863281 1
119.049393 94429.039062 3
137.02356 163896.171875 6
147.044296 642991.25 22
148.046707 41192.765625 1
149.0242 42859.945312 1
157.065567 41543.496094 1
175.039352 259593.0625 9
185.060806 46415.59375 2
207.065643 682735.0 23
208.069977 58840.914062 2
213.055054 185484.890625 6
231.066238 52768.039062 2
241.049149 95845.382812 3
286.843475 66896.828125 2
286.955902 47463.511719 2
286.984467 152995.546875 5
287.004578 69638.882812 2
287.055939 29654272.0 999
287.101929 114060.007812 4
287.118744 131725.953125 4
287.265961 79045.960938 3
288.059113 4188018.25 141
289.061066 362636.3125 12
291.614716 65813.164062 2
299.141174 118846.25 4
//
