ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000471
RECORD_TITLE: Trans-Zeatin-o-glucoside; LC-ESI-ITFT; MS2; CE 28.0 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$NAME: Trans-Zeatin-o-glucoside
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₁₆H₂₃N₅O₆
CH$EXACT_MASS: 381.16484
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16+/m1/s1
CH$LINK: PUBCHEM CID:25244165
CH$LINK: INCHIKEY UUPDCCPAOMDMPT-GIHYWFGSSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 28.0eV
AC$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 2.4041 s

MS$FOCUSED_ION: PRECURSOR_M/Z 382.17212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0192000000-ec2236ad95a9be619b22
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  119.034775 17316.537109 3
  136.061401 822757.3125 151
  148.061325 206041.4375 38
  185.081741 395214.28125 73
  202.108185 1952444.5 359
  220.07103 19660.667969 4
  220.108917 21859.039062 4
  220.118423 5436961.0 999
  220.125931 26042.128906 5
  220.166077 21606.923828 4
  280.103577 23365.478516 4
  298.113953 60331.28125 11
  299.082886 26204.697266 5
  364.160797 238716.84375 44
  380.125885 31813.646484 6
  382.142761 20592.458984 4
  382.17099 1286455.375 236
  383.174408 504466.40625 93
//