MassBank Record: CE000693



 Cis-Zeatin-o-glucoside; LC-ESI-ITFT; MS2; CE 19.0 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000693
RECORD_TITLE: Cis-Zeatin-o-glucoside; LC-ESI-ITFT; MS2; CE 19.0 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$NAME: Cis-Zeatin-o-glucoside CH$COMPOUND_CLASS: Natural Product; Zeatin CH$FORMULA: C16H23N5O6 CH$EXACT_MASS: 381.16484 CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(OC([H])([H])C(C([H])([H])[H])=CC([H])([H])N([H])c(n3)c(n([H])2)c(nc([H])3)nc([H])2)1 CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 CH$LINK: PUBCHEM CID:5280589 CH$LINK: INCHIKEY UUPDCCPAOMDMPT-MTQUCLQASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 19.0eV AC$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 0.3728 s
MS$FOCUSED_ION: PRECURSOR_M/Z 382.17212 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0191000000-813cc1c72b85f90537fe PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 136.061447 154909.109375 227 185.081802 13678.579102 20 202.108475 62018.023438 91 219.976822 2065.052246 3 220.071671 3092.808105 5 220.094711 2996.904297 4 220.104645 2381.308594 3 220.108734 4088.014404 6 220.118713 682177.6875 999 220.125992 5399.966797 8 220.130432 3478.833008 5 220.166031 2955.268555 4 291.564026 2815.955322 4 298.114197 6787.520508 10 299.118927 7757.297363 11 325.125427 3675.600342 5 364.160675 5562.170898 8 380.125732 4716.243164 7 381.138123 6714.778809 10 382.1409 8413.116211 12 382.171356 74944.648438 110 382.299103 17501.986328 26 382.336182 2345.993408 3 //