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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000316

Trans-Zeatin-9-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-CE000316
RECORD_TITLE: Trans-Zeatin-9-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$NAME: Trans-Zeatin-9-glucoside-[d5]
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C16H23N5O6
CH$EXACT_MASS: 381.16483
CH$SMILES: [H]OC([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])N([H])c(n3)c(n2)c(nc([H])3)n(c([H])2)[C@]([H])(O1)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])1
CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)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$LINK: PUBCHEM CID:9842892
CH$LINK: INCHIKEY VYRAJOITMBSQSE-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 7.6883 s

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

PK$SPLASH: splash10-004i-0092000000-023a49bcb881e62f41a2
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  109.711845 1340.579468 5
  136.061554 3746.248779 13
  137.067764 17061.0625 61
  148.061539 3966.543457 14
  188.08046 1470.458374 5
  188.100723 2055.007812 7
  189.106903 2862.21582 10
  207.139908 22633.964844 81
  217.104889 839.105103 3
  225.101654 1325.560181 5
  225.142548 3165.239746 11
  225.150192 278309.46875 999
  225.156006 4150.682129 15
  225.160019 1326.540894 5
  283.263397 851.905579 3
  291.579926 1116.227905 4
  291.590576 2646.326172 9
  297.278595 13854.071289 50
  299.111206 6404.233887 23
  299.121704 1322.209839 5
  299.12561 1492.473022 5
  299.132843 1092.550781 4
  351.249908 6782.682617 24
  355.260254 6525.75293 23
  368.38855 4475.462402 16
  369.193054 938.341736 3
  386.295166 31190.46875 112
  386.338776 3920.578613 14
  386.362274 2298.736084 8
  386.398956 1141.669922 4
  387.202942 27597.341797 99
  387.234131 3833.057373 14
  387.249329 1938.158203 7
  387.271576 2986.982422 11
  387.297607 12053.905273 43
  387.322784 1754.87146 6
  387.341888 4340.601074 16
  387.365936 1311.366211 5
//

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