ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000239
RECORD_TITLE: Isopentenyl-Adenine-7-glucoside; LC-ESI-ITFT; MS2; CE 14.0 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$NAME: Isopentenyl-Adenine-7-glucoside
CH$COMPOUND_CLASS: Natural Product; Purine
CH$FORMULA: C₁₆H₂₃N₅O₅
CH$EXACT_MASS: 365.16992
CH$SMILES: CC(=CCNC1=NC=NC2=C1N(C=N2)C3C(C(C(C(O3)CO)O)O)O)C
CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(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)
CH$LINK: PUBCHEM CID:330023
CH$LINK: INCHIKEY ORUWKZNXHJIZKV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40317427

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$MASS_SPECTROMETRY: COLLISION_ENERGY 14.0eV
AC$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 4.6144 s

MS$FOCUSED_ION: PRECURSOR_M/Z 366
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0190000000-26c2373e327bbbcd2bcf
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109.712242 1164.523926 3
  136.061401 57273.867188 171
  148.061356 5984.822754 18
  184.074677 1223.16626 4
  188.076141 1970.598755 6
  203.052292 1465.275879 4
  204.08136 1253.626465 4
  204.117905 1803.404053 5
  204.123978 335086.21875 999
  204.16571 1511.882446 5
  204.250946 1106.679932 3
  262.213684 6767.95166 20
  291.546661 2109.890137 6
  298.113739 1127.154297 3
  299.079407 7304.854492 22
  299.094696 1114.380859 3
  307.271362 4915.317383 15
  366.176666 8342.380859 25
  366.277832 13284.699219 40
  366.297607 6333.880371 19
//