ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000307
RECORD_TITLE: Trans-Zeatin-[d5]; LC-ESI-ITFT; MS2; CE 15.0 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$NAME: Trans-Zeatin-[d5]
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₁₀H₁₃N₅O
CH$EXACT_MASS: 219.11201
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
CH$IUPAC: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
CH$LINK: PUBCHEM CID:449093
CH$LINK: INCHIKEY UZKQTCBAMSWPJD-FARCUNLSSA-N
CH$LINK: COMPTOX DTXSID9040631

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0eV
AC$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 0.3763 s

MS$FOCUSED_ION: PRECURSOR_M/Z 225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052r-0940000000-72d0ea8792915decf405
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  61.023521 567.894714 7
  62.814709 574.793274 7
  63.309452 541.288696 6
  63.926964 524.493286 6
  66.672829 654.680359 8
  66.948601 484.017883 6
  67.215691 537.62207 6
  67.891708 509.052979 6
  68.972641 482.566742 6
  69.423943 569.296082 7
  69.628021 583.175354 7
  69.890488 597.009644 7
  70.051979 474.535156 6
  71.496735 528.633118 6
  74.773033 1222.494751 14
  74.776794 2293.121338 27
  74.778717 629.399109 7
  74.780411 748.315796 9
  75.793877 518.111877 6
  78.467361 480.64859 6
  79.24073 554.456482 7
  80.399193 519.19281 6
  81.362671 564.642273 7
  83.719589 598.497681 7
  84.4207 525.34314 6
  86.204964 523.463684 6
  90.020332 535.447266 6
  90.693298 639.945679 8
  103.720695 585.947449 7
  104.226997 501.077362 6
  105.10273 576.049744 7
  108.750496 526.161438 6
  109.712273 1129.390625 13
  115.50782 715.749023 8
  116.422104 522.512329 6
  117.631432 515.309326 6
  118.514297 632.231384 7
  121.173737 574.537537 7
  127.045677 634.956482 8
  127.132614 714.386108 8
  130.09761 737.218933 9
  130.193832 566.264343 7
  130.319305 533.320984 6
  130.430283 528.87439 6
  131.395447 546.431152 6
  135.040268 534.77655 6
  136.061447 21039.619141 249
  137.067703 84462.078125 999
  137.861771 626.427429 7
  139.759705 588.441284 7
  148.061417 11930.583008 141
  153.000397 2565.500977 30
  156.984512 810.949036 10
  160.313126 537.846313 6
  161.51973 914.088318 11
  166.919434 615.211853 7
  167.269516 565.007324 7
  171.319061 565.006531 7
  178.768097 518.709351 6
  179.986221 539.81488 6
  182.681808 514.924316 6
  182.914795 534.768982 6
  182.966568 750.824524 9
  183.091217 765.828064 9
  183.716003 674.964661 8
  188.070648 1078.617676 13
  188.100571 4211.511719 50
  189.106812 4302.887695 51
  190.112717 728.56189 9
  191.657333 603.465088 7
  192.937225 555.305542 7
  193.08313 1652.887817 20
  194.976715 9106.397461 108
  197.027191 675.656433 8
  206.133392 1660.232056 20
  207.098618 3858.749756 46
  207.139771 52777.046875 624
  209.028793 1569.933105 19
  214.168854 512.961182 6
  221.79245 582.423157 7
  224.849274 545.458801 6
  225.1091 1272.091309 15
  225.138519 688.245972 8
  225.15036 17825.804688 211
  225.195679 1325.293823 16
  228.180954 555.629761 7
  231.098694 653.59967 8
  236.640091 627.644165 7
//