ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000235
RECORD_TITLE: Cis-Zeatin; LC-ESI-ITFT; MS2; CE 44.0 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$NAME: Cis-Zeatin
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₁₀H₁₃N₅O
CH$EXACT_MASS: 219.11201
CH$SMILES: OCC(C)=C([H])C([H])([H])N([H])c(n2)c(n([H])1)c(nc([H])2)nc([H])1
CH$IUPAC: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
CH$LINK: PUBCHEM CID:688597
CH$LINK: INCHIKEY UZKQTCBAMSWPJD-UQCOIBPSSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 44.0eV
AC$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 3.7765 s

MS$FOCUSED_ION: PRECURSOR_M/Z 220.11929
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0930000000-70a9d0aa9d3eabce6133
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  135.992218 9914.395508 3
  136.038223 15720.639648 5
  136.053207 14007.904297 5
  136.055115 10074.087891 4
  136.056808 8643.025391 3
  136.06131 2871951.75 999
  136.065109 12281.152344 4
  136.068314 12354.50293 4
  136.070435 11557.896484 4
  136.084183 15981.154297 6
  136.130371 11802.339844 4
  148.061356 77796.34375 27
  164.09256 17603.136719 6
  175.097412 10811.227539 4
  185.081818 214980.984375 75
  192.123947 1130096.25 393
  202.10817 784235.75 273
  220.118622 881775.6875 307
  220.15477 261929.671875 91
//