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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-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)

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000223
RECORD_TITLE: Cis-Zeatin-riboside-O-glucoside; LC-ESI-ITFT; MS2; CE 20.0 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$NAME: Cis-Zeatin-riboside-O-glucoside
CH$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_MODE 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$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$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 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
//

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