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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000594

isopentenyl-Adenine-7-glucoside-[d6]; LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000594
RECORD_TITLE: isopentenyl-Adenine-7-glucoside-[d6]; LC-ESI-ITFT; MS2; CE 30.0 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$NAME: isopentenyl-Adenine-7-glucoside-[d6]
CH$COMPOUND_CLASS: Natural Product; Purine
CH$FORMULA: C16H23N5O5
CH$EXACT_MASS: 365.16992
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])1n(c([H])3)c(c2n3)c(nc([H])n2)N([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)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)/t9-,11-,12+,13-,16-/m1/s1
CH$LINK: PUBCHEM CID:330023
CH$LINK: INCHIKEY ORUWKZNXHJIZKV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0eV
AC$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 21.3566 s

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

PK$SPLASH: splash10-001i-0093000000-3704b2ccadd95a114f02
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  109.711853 1655.096558 8
  110.362602 670.252319 3
  112.417068 633.630798 3
  121.336624 609.843994 3
  124.736366 723.68634 4
  125.311859 604.311707 3
  132.171326 767.697327 4
  161.872513 666.213684 3
  173.022339 598.080811 3
  175.134521 600.931213 3
  188.05864 1478.588257 7
  197.626312 699.476746 4
  210.161667 2462.018066 12
  211.923843 609.90686 3
  224.633087 629.825989 3
  282.25061 1483.277588 7
  283.113434 608.072449 3
  283.262695 198690.328125 999
  283.332397 686.759888 3
  283.470154 687.222656 3
  287.24826 671.331299 3
  291.561066 1399.852417 7
  291.567932 2176.011719 11
  291.582581 1069.484131 5
  299.078247 816.644165 4
  299.11203 6770.309082 34
  305.948608 602.663086 3
  339.213684 794.960449 4
  339.265106 70726.617188 356
  339.371918 612.206543 3
  340.268646 7127.898926 36
  343.538605 639.891174 3
  353.637451 650.05542 3
  441.373718 769.869934 4
//

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