ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000126
RECORD_TITLE: Kinetin; LC-ESI-ITFT; MS2; CE 70 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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 0.0 s
AC$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$SPLASH: splash10-000j-1900000000-d3d107c198b8dab7e49e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.975475 1190.773926 2
  57.651394 1213.3927 2
  60.734451 1323.284058 2
  62.963085 1201.729126 2
  65.003944 1225.095459 2
  72.793076 1299.522705 2
  73.867668 1172.696411 2
  76.300758 1388.769897 3
  81.033157 133406.328125 246
  89.350357 1254.378662 2
  90.119537 1265.737183 2
  103.900291 1274.380981 2
  107.513481 1106.867188 2
  115.475571 1116.205811 2
  119.504288 1031.565308 2
  133.582474 1211.092407 2
  135.065964 1987.355225 4
  136.061447 54618.445312 101
  136.302048 1184.286011 2
  137.045593 2192.647949 4
  144.991013 1092.902466 2
  147.06633 5138.343262 9
  147.856186 2012.762329 4
  148.061462 451161.0 830
  148.266922 1558.643921 3
  152.523254 1160.394043 2
  161.07901 1748.147339 3
  161.934723 1206.260742 2
  162.077118 2082.489746 4
  171.065933 9439.30957 17
  173.06926 136635.53125 251
  174.077011 3212.425049 6
  187.798325 2964.957764 5
  188.092697 542830.625 999
  196.590118 1344.552856 2
  198.076935 35476.160156 65
  199.061172 4842.993164 9
  201.065826 2866.944092 5
  220.62442 1816.132324 3
//