MassBank Record: CE000223



 Cis-Zeatin-riboside-O-glucoside; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000223
RECORD_TITLE: Cis-Zeatin-riboside-O-glucoside; LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
DATE: 2016.01.19 (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$NAME: Cis-Zeatin-riboside-O-glucoside CH$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_METHOD CID AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0eV AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH) AC$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 6.7798 s
MS$FOCUSED_ION: PRECURSOR_M/Z 514.21438 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0019000000-485735617e77b06ac050 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 188.079132 1497.838989 7 202.107941 919.398682 4 220.119064 20405.550781 96 274.551819 712.907898 3 291.565613 842.197632 4 291.579712 2819.674316 13 299.107513 6899.414062 33 299.122559 1677.98999 8 299.130646 844.870544 4 299.137024 640.737427 3 352.161316 3512.865723 17 382.171356 211984.875 999 397.27002 833.890869 4 455.313416 848.333923 4 495.343079 2928.203125 14 496.346924 869.192078 4 513.411621 4611.387207 22 536.799011 779.995239 4 //