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MassBank Record: CE000607

Cis-Zeatin-9-glucoside; LC-ESI-ITFT; MS2; CE 17.0 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000607
RECORD_TITLE: Cis-Zeatin-9-glucoside; LC-ESI-ITFT; MS2; CE 17.0 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$NAME: Cis-Zeatin-9-glucoside
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C16H23N5O6
CH$EXACT_MASS: 381.16484
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])1n(c([H])3)c(n2)c(n3)c(nc([H])2)N([H])C([H])([H])C([H])=C(C)C([H])([H])O
CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16-/m1/s1
CH$LINK: INCHIKEY VYRAJOITMBSQSE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 17.0eV
AC$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 5.6717 s

MS$FOCUSED_ION: PRECURSOR_M/Z 382.17212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0092000000-7618c8f951cda04a6b19
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  136.061462 86646.023438 77
  185.081818 21328.107422 19
  202.108521 30561.5 27
  220.071503 5321.682129 5
  220.106888 3507.347412 3
  220.109085 4607.682129 4
  220.118637 1125130.0 999
  220.126266 6292.155762 6
  220.12883 3642.946045 3
  220.166138 5811.498535 5
  298.114288 9521.891602 8
  299.116028 5906.709473 5
  380.125732 3986.710205 4
  382.142395 6698.849121 6
  382.171234 210163.5 187
  382.256042 4561.651367 4
  382.299988 62861.363281 56
  382.403351 3782.242188 3
  382.439636 12050.882812 11
//

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