ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000222
RECORD_TITLE: Trans-Zeatin-riboside-O-glucoside; LC-ESI-ITFT; MS2; CE 12.0 eV; [M+H]+
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$NAME: Trans-Zeatin-riboside-O-glucoside
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₂₁H₃₁N₅O₁₀
CH$EXACT_MASS: 513.2071
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
CH$LINK: PUBCHEM CID:11713250
CH$LINK: INCHIKEY MVMBTNNVZQRZQT-BPDSZQNASA-N

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 CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 12.0eV
AC$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 7.819 s

MS$FOCUSED_ION: PRECURSOR_M/Z 514.21438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01q9-0019050000-18dc155b8aa3123d8b32
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  185.08165 4112.62793 3
  188.063156 4804.282715 4
  202.108093 36764.964844 27
  220.118622 144457.9375 105
  291.600128 11765.842773 9
  299.117218 5983.640137 4
  299.133026 32894.011719 24
  299.149658 6707.263672 5
  352.160339 53144.414062 39
  382.11676 4217.266113 3
  382.170685 1369037.125 999
  382.189026 6412.714355 5
  382.278015 5435.019043 4
  513.410889 7856.643555 6
  514.212219 832481.6875 607
  514.357666 4376.544922 3
  514.414124 24757.730469 18
//