ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000238
RECORD_TITLE: Trans-Zeatin-9-glucoside; LC-ESI-ITFT; MS2; CE 28.0 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$NAME: Trans-Zeatin-9-glucoside
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₁₆H₂₃N₅O₆
CH$EXACT_MASS: 381.16484
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO
CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
CH$LINK: PUBCHEM CID:9842892
CH$LINK: INCHIKEY VYRAJOITMBSQSE-HNVSNYHQSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 28.0eV
AC$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 0.3736 s

MS$FOCUSED_ION: PRECURSOR_M/Z 382.17212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0191000000-c41dedccbec3ac7a7316
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  107.2854 522.602539 5
  107.944511 516.486633 5
  109.713394 1593.346313 14
  113.499489 517.972107 5
  120.663925 559.748718 5
  125.062767 624.512451 6
  125.571404 526.780945 5
  127.108353 583.320251 5
  130.461334 541.701172 5
  132.124298 592.466858 5
  136.061325 9413.706055 83
  146.753281 573.491577 5
  148.061172 906.586731 8
  156.624146 626.544495 6
  158.64505 475.920135 4
  178.280807 813.397156 7
  179.122452 536.814514 5
  179.79361 567.277344 5
  182.607147 736.9729 7
  182.624161 548.35321 5
  185.081772 1685.71521 15
  188.01088 1469.245239 13
  188.206726 517.439697 5
  195.420319 571.873169 5
  199.929153 638.240845 6
  202.108322 7931.80127 70
  220.112 1981.658691 18
  220.11882 112697.03125 999
  220.166534 624.075195 6
  224.89743 562.473206 5
  226.49736 606.60199 5
  238.299072 606.381165 5
  245.850327 621.67218 6
  259.915802 567.255615 5
  261.299255 470.321136 4
  268.277893 510.663757 5
  291.574432 747.685913 7
  291.581238 1709.355957 15
  291.592865 1280.373291 11
  291.606659 577.378906 5
  291.619232 706.651855 6
  299.079224 7416.485352 66
  299.108337 621.383423 6
  299.962036 559.870361 5
  309.217194 578.661438 5
  312.612823 668.015991 6
  330.187561 522.643738 5
  333.365601 637.385925 6
  350.749634 590.427185 5
  365.871704 514.548218 5
  375.005646 567.996338 5
  377.133759 658.056885 6
  377.256897 566.96936 5
  380.125458 3759.0354 33
  382.141327 6552.981934 58
  385.194183 553.866394 5
  387.332245 680.099548 6
  418.116455 612.142944 5
  443.211151 596.044434 5
//