ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000124
RECORD_TITLE: Kinetin; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, 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, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Kinetin
CH$COMPOUND_CLASS: Natural Product; Purine
CH$FORMULA: C₁₀H₉N₅O
CH$EXACT_MASS: 215.08071
CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
CH$LINK: PUBCHEM CID:3830
CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9035175

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$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
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: COLLISION_ENERGY 45eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 395.147 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 216.08799
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-1900000000-e44f747bcdfd826b4ad6
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.303463 992.906433 2
  57.595173 1157.680908 2
  57.719509 1056.88147 2
  60.43758 1274.836548 3
  61.128639 1201.509277 3
  64.961182 1200.754028 3
  69.391716 1236.770264 3
  71.391655 1275.21106 3
  77.122253 1157.893555 2
  80.312187 1176.336304 3
  81.033142 129457.78125 279
  83.779434 1231.789551 3
  84.989113 978.538452 2
  98.055443 1246.314209 3
  98.342133 1237.180908 3
  99.992538 1189.798706 3
  111.715256 1137.043823 2
  120.258919 981.236572 2
  136.061478 46627.3125 100
  139.75148 1201.816162 3
  142.020142 1409.799438 3
  144.576996 1361.135864 3
  147.066254 4283.604492 9
  147.855255 2569.898926 6
  148.061447 367496.71875 791
  148.269562 1637.637939 4
  148.879257 1233.686035 3
  171.066238 6966.37793 15
  173.069214 120535.367188 259
  174.076294 2243.621826 5
  187.798172 2035.988281 4
  188.092651 464311.21875 999
  198.07692 30430.710938 65
  199.061584 3517.550781 8
  201.062881 2472.826416 5
  215.250183 1180.690186 3
  216.087708 13516.991211 29
  224.29982 1142.795898 2
//