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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000523

Trans-Zeatin-7-glucoside-[d5]; LC-ESI-ITFT; MS2; CE 14.0 eV; [M+H]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000523
RECORD_TITLE: Trans-Zeatin-7-glucoside-[d5]; LC-ESI-ITFT; MS2; CE 14.0 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$NAME: Trans-Zeatin-7-glucoside-[d5]
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C16H23N5O6
CH$EXACT_MASS: 381.16483
CH$SMILES: [H]OC([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])N([H])c(n3)c(c(nc([H])3)2)n(c([H])n2)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])1
CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(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$LINK: PUBCHEM CID:6450275
CH$LINK: INCHIKEY HTDHRCLVWUEXIS-HNVSNYHQSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 14.0eV
AC$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 4.319 s

MS$FOCUSED_ION: PRECURSOR_M/Z 387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0093000000-caff95a98241fa3bf4e0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  136.061539 6329.074219 10
  137.06781 30347.664062 46
  148.061508 3122.012207 5
  188.100693 6200.889648 9
  189.106979 5118.125 8
  207.139938 38373.742188 58
  224.144333 2963.683105 5
  225.100967 2861.464844 4
  225.139191 2385.631592 4
  225.142365 4405.489258 7
  225.150162 657504.625 999
  225.160294 3335.420898 5
  225.198822 3096.409912 5
  291.527985 2312.474365 4
  297.278564 3027.31958 5
  299.111237 5162.30957 8
  299.123718 2012.349121 3
  386.29541 18077.875 27
  387.183838 3764.102051 6
  387.202789 219300.671875 333
  387.232513 4897.310547 7
  387.246185 4061.679199 6
  387.270599 2846.221191 4
  387.288147 5984.542969 9
  387.297485 7725.840332 12
  387.365631 2749.937012 4
//

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