ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000604
RECORD_TITLE: isopentenyl-Adenine-9-glucoside-[d6]; LC-ESI-ITFT; MS2; CE 15.0 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$NAME: isopentenyl-Adenine-9-glucoside-[d6]
CH$COMPOUND_CLASS: Natural Product; Purine
CH$FORMULA: C₁₆H₂₃N₅O₅
CH$EXACT_MASS: 365.16992
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])1n(c([H])3)c(n2)c(n3)c(nc([H])2)N([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
CH$LINK: PUBCHEM CID:23197432
CH$LINK: INCHIKEY XEHLLUQVSRLWMH-HDNYONAXSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0eV
AC$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 1.319 s

MS$FOCUSED_ION: PRECURSOR_M/Z 372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0092000000-bc9b9cae5406b524c6bd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  137.067719 9421.902344 54
  148.061417 2321.158691 13
  209.155441 874.22522 5
  210.161697 58617.019531 338
  282.25061 1794.863403 10
  283.193359 534.64801 3
  283.251648 629.256836 4
  283.262848 173494.734375 999
  283.274963 528.404724 3
  283.331757 647.811462 4
  299.122894 607.291138 3
  299.13269 996.799255 6
  311.166534 1232.391479 7
  339.26532 33075.960938 190
  340.268677 3650.910889 21
  371.276672 721.045227 4
  372.214386 954.332458 5
  372.34668 14099.953125 81
//