ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000123
RECORD_TITLE: Kinetin; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 394.433 s
AC$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$SPLASH: splash10-000j-1900000000-2da87fbd4f02843b5ef7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.564167 1210.703491 3
  58.082729 1073.009888 3
  59.328613 1293.766479 3
  60.578701 1020.786255 3
  71.178963 1242.153564 3
  71.569397 1176.723633 3
  81.033134 90938.390625 237
  81.816071 1508.445679 4
  84.336227 1105.547363 3
  120.24308 1189.022339 3
  135.064774 1736.476074 5
  136.061417 39594.582031 103
  136.819031 1172.290894 3
  140.967728 1158.092651 3
  141.174973 1086.957153 3
  147.066254 4159.491699 11
  147.854782 2107.45752 5
  148.061432 305714.8125 796
  162.07579 1437.484619 4
  171.066223 7549.329102 20
  173.069229 92286.851562 240
  174.077545 1959.770996 5
  187.084 1696.871826 4
  187.797348 1727.262329 4
  188.092651 383760.4375 999
  189.077652 1299.798462 3
  198.07695 24242.1875 63
  199.06105 3219.507812 8
  201.063034 2375.281738 6
  201.971664 1149.502319 3
  216.087585 16669.183594 43
  216.49556 1233.106689 3
//