ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000394
RECORD_TITLE: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0eV
AC$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 649.517 s

MS$FOCUSED_ION: PRECURSOR_M/Z 611
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-0009000000-97c996a33fe11648d9b0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.31971 4182.756836 1
  58.544979 4346.089355 1
  58.718433 4389.875977 1
  65.141144 3954.554443 1
  69.033852 7461.521973 2
  73.92807 4747.163086 2
  74.784492 11878.989258 4
  80.315208 4421.953125 1
  81.033546 12052.917969 4
  81.435776 4514.573242 1
  82.841942 4136.187012 1
  85.028519 73468.429688 24
  86.648613 4362.084961 1
  87.045197 6461.96875 2
  97.028481 81446.53125 26
  99.04438 11918.347656 4
  103.944206 4482.196777 1
  105.384834 4051.832275 1
  109.028496 28129.603516 9
  109.71714 5775.0625 2
  113.215996 5100.475098 2
  127.03907 33099.046875 11
  137.786331 4206.702637 1
  141.76088 4344.669922 1
  164.671387 4324.291504 1
  188.103027 5078.318848 2
  216.862167 3947.590332 1
  234.654724 4183.437988 1
  237.754166 4193.160645 1
  273.104736 4366.591797 1
  275.999268 4022.169678 1
  276.690247 4784.493164 2
  291.597992 11929.495117 4
  292.551636 4568.339355 1
  299.136871 21338.605469 7
  302.828705 6875.561523 2
  302.975037 16349.919922 5
  302.997101 13988.543945 5
  303.050293 3099800.25 999
  303.123047 15516.298828 5
  303.281158 10473.735352 3
  304.053772 159719.421875 51
  321.83905 5575.068848 2
  370.988556 4669.36377 2
  381.821777 4816.86377 2
  427.10379 4728.417969 2
  464.212433 4320.497559 1
  537.937866 4901.936523 2
  751.726501 4245.037598 1
  933.666443 5022.583496 2
  957.904968 5389.454102 2
//