ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000261
RECORD_TITLE: Cis-Zeatin-riboside; LC-ESI-ITFT; MS2; CE 11.0 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$NAME: Cis-Zeatin-riboside
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 11.0eV
AC$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 6.379 s

MS$FOCUSED_ION: PRECURSOR_M/Z 352.16155
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0094000000-694f5109eaf983b15958
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  109.71225 1210.770508 3
  136.061401 6081.540527 15
  185.081696 1976.480469 5
  188.070374 1440.662231 4
  202.108337 3822.327637 10
  220.070816 1733.522705 4
  220.108902 1593.692993 4
  220.118668 396461.125 999
  220.126389 2355.405762 6
  220.165878 1701.844849 4
  291.59967 1595.752441 4
  291.60965 1591.62561 4
  292.199646 2069.362305 5
  299.106689 1900.820068 5
  299.120941 6929.587891 17
  299.132538 1632.047363 4
  351.187286 4417.166016 11
  351.213074 1196.573364 3
  351.25 7401.001465 19
  351.286011 1310.374756 3
  351.30722 4160.51416 10
  351.984467 1400.254883 4
  352.160767 147500.734375 372
  352.189911 2596.787109 7
  352.21106 2103.6604 5
  352.214264 2112.731934 5
  352.231537 7247.899414 18
  352.252533 15934.8125 40
  352.282379 5747.228027 14
  352.317902 2397.86499 6
//