ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000693
RECORD_TITLE: Cis-Zeatin-o-glucoside; LC-ESI-ITFT; MS2; CE 19.0 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$NAME: Cis-Zeatin-o-glucoside
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₁₆H₂₃N₅O₆
CH$EXACT_MASS: 381.16484
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(OC([H])([H])C(C([H])([H])[H])=CC([H])([H])N([H])c(n3)c(n([H])2)c(nc([H])3)nc([H])2)1
CH$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$LINK: PUBCHEM CID:5280589
CH$LINK: INCHIKEY UUPDCCPAOMDMPT-MTQUCLQASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 19.0eV
AC$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 0.3728 s

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

PK$SPLASH: splash10-00di-0191000000-813cc1c72b85f90537fe
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  136.061447 154909.109375 227
  185.081802 13678.579102 20
  202.108475 62018.023438 91
  219.976822 2065.052246 3
  220.071671 3092.808105 5
  220.094711 2996.904297 4
  220.104645 2381.308594 3
  220.108734 4088.014404 6
  220.118713 682177.6875 999
  220.125992 5399.966797 8
  220.130432 3478.833008 5
  220.166031 2955.268555 4
  291.564026 2815.955322 4
  298.114197 6787.520508 10
  299.118927 7757.297363 11
  325.125427 3675.600342 5
  364.160675 5562.170898 8
  380.125732 4716.243164 7
  381.138123 6714.778809 10
  382.1409 8413.116211 12
  382.171356 74944.648438 110
  382.299103 17501.986328 26
  382.336182 2345.993408 3
//