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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000233

Cis-Zeatin-riboside-[d5]; LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000233
RECORD_TITLE: Cis-Zeatin-riboside-[d5]; LC-ESI-ITFT; MS2; CE 15.0 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$NAME: Cis-Zeatin-riboside-[d5]
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C15H21N5O5
CH$EXACT_MASS: 351.15427
CH$SMILES: OCC(C)=C([H])C([H])([H])N([H])c(n3)c(n2)c(nc([H])3)n(c([H])2)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])1
CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1
CH$LINK: PUBCHEM CID:13935024
CH$LINK: INCHIKEY GOSWTRUMMSCNCW-BAJUWZQUSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0eV
AC$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 4.627 s

MS$FOCUSED_ION: PRECURSOR_M/Z 357
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052b-0595000000-b496a3383d002e221519
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  95.275841 125.350609 55
  99.777016 161.152496 71
  99.934853 134.478958 59
  101.113777 112.880272 50
  101.301834 121.621864 53
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  106.159904 131.415497 58
  108.571312 127.659538 56
  109.022072 133.566544 59
  109.712006 368.868866 162
  110.107323 119.971443 53
  111.347397 114.617271 50
  113.560722 120.502296 53
  114.148544 110.039345 48
  114.355225 138.002411 61
  116.12323 116.205811 51
  118.230103 125.215523 55
  118.40461 139.630035 61
  120.145958 117.94062 52
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  127.018555 106.392944 47
  127.306404 112.196976 49
  130.535126 126.408417 56
  130.630798 113.254379 50
  131.193954 112.392204 49
  131.324432 130.533386 57
  134.737106 129.19754 57
  135.703598 112.311119 49
  135.756699 166.521515 73
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  136.515945 125.853058 55
  137.665436 118.729759 52
  142.36525 132.223633 58
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  291.583252 518.074402 228
  297.150574 827.534546 364
  299.079102 473.677917 208
  299.091766 160.524292 71
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  299.124603 680.160767 299
  299.133423 1942.900879 854
  299.147095 384.817291 169
  299.170654 146.077438 64
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  306.990326 117.695366 52
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  320.211548 125.853294 55
  321.150452 1100.68689 484
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  325.161835 209.047394 92
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  325.197876 277.316315 122
  325.550262 140.612732 62
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  346.342529 135.7742 60
  347.171326 117.256424 52
  357.144714 156.793137 69
  357.242981 930.943176 409
  357.26062 2272.483887 999
  357.288483 178.961746 79
  357.310455 249.104156 110
  381.099915 150.244705 66
  383.715515 123.908981 54
  390.077606 132.320526 58
  415.210876 123.325401 54
//

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