ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000580
RECORD_TITLE: Trans-Zeatin; LC-ESI-ITFT; MS2; CE 47.0 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$NAME: Trans-Zeatin
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₁₀H₁₃N₅O
CH$EXACT_MASS: 219.11201
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
CH$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$LINK: PUBCHEM CID:449093
CH$LINK: INCHIKEY UZKQTCBAMSWPJD-FARCUNLSSA-N
CH$LINK: COMPTOX DTXSID9040631

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$MASS_SPECTROMETRY: COLLISION_ENERGY 47.0eV
AC$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 2.49 s

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

PK$SPLASH: splash10-0f79-0980000000-60d68393d177a1204176
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  135.992233 4250.03125 3
  136.038269 6760.910645 5
  136.061279 1176399.375 933
  136.064728 7882.23584 6
  136.084351 6861.308105 5
  136.130371 4676.023926 4
  148.061218 333766.0 265
  159.065964 5390.759277 4
  175.097351 12011.423828 10
  185.08168 222641.71875 177
  201.983261 4076.21167 3
  202.06633 5781.783691 5
  202.10257 10692.120117 8
  202.108093 1259226.0 999
  202.114456 8439.337891 7
  202.149963 6413.137695 5
  202.233215 4189.706055 3
  220.1185 283171.0625 225
  299.095612 5759.4375 5
//