ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000389
RECORD_TITLE: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 5.0 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$NAME: Delphinidin-3-rutinoside
CH$COMPOUND_CLASS: Natural Product; Anthocyanin
CH$FORMULA: C27H31O16+
CH$EXACT_MASS: 611.16121
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
CH$LINK: PUBCHEM
CID:5492231
CH$LINK: INCHIKEY
PLKUTZNSKRWCCA-LTSKFBHWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 650.832 s
MS$FOCUSED_ION: PRECURSOR_M/Z 611
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-03di-0000309000-65470cb495e2f16536a9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.559452 3845.029053 11
51.429657 3674.645996 10
51.599426 3748.52832 10
74.787674 8388.713867 23
86.514412 3773.11792 10
109.716629 5052.571777 14
117.253456 3707.80957 10
119.270805 3847.67334 11
123.608383 3943.965332 11
185.958588 4664.183594 13
188.103531 5711.317871 16
200.193909 4107.605469 11
291.609924 9639.349609 27
299.149689 18268.664062 50
303.051544 16403.863281 45
329.931976 3736.567871 10
372.210663 3647.535156 10
410.939972 3651.82666 10
413.666626 3686.770508 10
417.737122 4022.940918 11
449.1091 124822.734375 345
450.113373 15950.71875 44
611.161987 361688.03125 999
612.16687 57181.394531 158
1019.667786 4159.774414 11
1155.235107 3673.69458 10
1302.372314 4369.262695 12
//
