ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000621
RECORD_TITLE: Trans-Zeatin-riboside-[d5]; LC-ESI-ITFT; MS2; CE 13.0 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$NAME: Trans-Zeatin-riboside-[d5]
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₁₅H₂₁N₅O₅
CH$EXACT_MASS: 351.15427
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
CH$LINK: PUBCHEM CID:6440982
CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 13.0eV
AC$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 10.679 s

MS$FOCUSED_ION: PRECURSOR_M/Z 357
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0194000000-cb59e2457e1021390fb7
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  95.772087 561.54541 3
  99.067184 625.860535 4
  104.531227 502.215912 3
  107.551605 554.871155 3
  109.711784 1131.300537 7
  117.250641 521.894348 3
  117.787766 567.505066 3
  120.290512 679.662415 4
  120.788193 524.559265 3
  124.340599 555.915649 3
  128.18074 523.294556 3
  136.061493 1286.881958 8
  137.067719 4097.197266 24
  140.734451 552.731873 3
  140.794342 601.606567 4
  145.134552 568.69342 3
  147.893433 558.544739 3
  148.06131 811.598328 5
  156.270004 604.478027 4
  157.109604 638.185852 4
  158.029602 676.504639 4
  166.988525 549.701355 3
  168.173615 533.752991 3
  180.723663 538.243408 3
  182.274048 568.870605 3
  183.533279 595.847046 4
  188.078384 1401.184937 8
  188.100479 929.4599 6
  195.671646 535.928528 3
  198.919617 515.917358 3
  199.28096 511.169739 3
  199.683609 553.138123 3
  202.237259 550.853943 3
  202.983276 531.477661 3
  206.154221 706.469299 4
  207.139862 6049.765625 36
  215.354706 594.508728 4
  225.102249 589.920837 4
  225.150238 167370.1875 999
  225.198914 852.96936 5
  225.297104 838.484253 5
  228.388809 532.133484 3
  231.886871 574.348877 3
  246.773865 515.619751 3
  248.146225 747.745605 4
  259.789062 565.63855 3
  275.073578 590.942139 4
  286.805206 515.742737 3
  291.568542 1185.804321 7
  291.578094 1521.633545 9
  291.5914 1223.359985 7
  291.6008 1193.911743 7
  295.999664 642.586975 4
  299.078918 642.983337 4
  299.105927 1178.675171 7
  299.119659 7091.458496 42
  299.131165 1340.860718 8
  299.160645 805.643738 5
  318.802307 540.15155 3
  323.800598 552.853271 3
  341.407104 502.737122 3
  350.934296 539.125366 3
  353.256622 531.305054 3
  353.509796 567.937195 3
  356.28479 19381.847656 116
  356.384766 636.52301 4
  357.146729 5875.652344 35
  357.192566 35842.996094 214
  357.222809 639.922363 4
  357.239471 3363.881104 20
  357.260376 11735.202148 70
  357.27301 2958.227295 18
  357.287598 8427.787109 50
  357.311462 1254.962402 7
  366.171295 663.165405 4
  372.502747 580.53772 3
//