ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000387
RECORD_TITLE: Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 15.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0eV
AC$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 651.726 s

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

PK$SPLASH: splash10-0f6t-0008900000-dda365a62acf8edd9888
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  63.752888 4021.257812 4
  68.49321 3654.990723 4
  74.786003 8457.526367 8
  77.795242 4580.575684 4
  78.160362 3745.412842 4
  85.028549 21035.675781 21
  97.028419 12150.368164 12
  106.131798 4100.979492 4
  106.963455 4537.504883 4
  108.87619 3750.566895 4
  110.853973 4282.755859 4
  118.711739 4021.34375 4
  119.389778 4379.627441 4
  126.210541 5183.46875 5
  127.039276 11510.270508 11
  138.303024 4121.638184 4
  142.554169 3773.410156 4
  144.465668 3769.933105 4
  145.04985 7239.849121 7
  157.069046 4225.437012 4
  178.417084 4721.490234 5
  188.105515 5953.654785 6
  222.350052 4744.099121 5
  259.69635 4208.595215 4
  291.594147 9850.540039 10
  299.143646 19134.908203 19
  302.386841 3821.905762 4
  303.050476 934200.375 913
  303.118744 5203.674316 5
  303.138428 4787.492188 5
  304.055847 6805.662598 7
  354.663513 3644.497803 4
  449.015594 4538.575684 4
  449.109222 1021818.4375 999
  449.228882 5542.788086 5
  450.113373 10856.831055 11
  464.218262 5244.583984 5
  465.099701 8706.40332 9
  532.627991 4033.039307 4
  611.161743 21907.900391 21
  725.385437 3805.88208 4
  782.337219 4806.26416 5
  807.414978 4268.038086 4
  852.908386 4068.176514 4
  904.862488 4567.512695 4
  1302.774414 4570.987793 4
//