ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000388
RECORD_TITLE: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; 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$NAME: Delphinidin-3-rutinoside
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 648.035 s
MS$FOCUSED_ION: PRECURSOR_M/Z 611
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-0udi-0009000000-8d90d5a29443a5636f95
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
74.785965 4751.187012 2
81.033485 4076.915283 2
85.028519 38228.800781 18
97.028358 40826.339844 19
99.044228 7246.106445 3
109.028389 12731.451172 6
127.039009 29321.603516 14
129.054932 5293.422852 2
145.049377 12036.150391 6
291.592773 5157.72998 2
299.144897 10518.943359 5
302.809174 3987.054443 2
302.828094 4843.225586 2
302.973816 7110.588379 3
302.986755 6534.646973 3
303.050201 2143846.5 999
303.101776 9820.15918 5
303.127899 9241.429688 4
303.283661 6136.988281 3
304.053589 278537.03125 130
449.108582 67746.226562 32
450.112457 12506.989258 6
//
