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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000237

Isopentenyl-Adenine-9-glucoside; LC-ESI-ITFT; MS2; CE 14.0 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000237
RECORD_TITLE: Isopentenyl-Adenine-9-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$NAME: Isopentenyl-Adenine-9-glucoside
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 14.0eV
AC$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 7.7974 s

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

PK$SPLASH: splash10-0uxr-0298000000-4ae399ecd53c7c415560
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  136.061447 105504.820312 184
  148.061417 42300.929688 74
  204.082092 2499.210938 4
  204.115158 3631.608643 6
  204.123962 571784.5625 999
  204.1306 4038.669922 7
  204.134476 2736.476074 5
  204.166595 2716.520996 5
  262.213623 2085.361572 4
  298.114197 7926.480469 14
  299.108887 3352.618408 6
  299.11615 4545.986328 8
  310.114319 7916.648438 14
  366.155243 3226.646729 6
  366.176208 501668.21875 876
  366.191895 3169.32251 6
  366.213257 2402.553223 4
  366.22171 2054.532715 4
  366.277405 14854.856445 26
  366.29718 12700.532227 22
//

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