ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000440
RECORD_TITLE: Trans-Zeatin-riboside-o-glucoside-[d5]; LC-ESI-ITFT; MS2; CE 23.0 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$NAME: Trans-Zeatin-riboside-o-glucoside-[d5]
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C₂₁H₃₁N₅O₁₀
CH$EXACT_MASS: 513.20709
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1
CH$LINK: PUBCHEM CID:11713250
CH$LINK: INCHIKEY MVMBTNNVZQRZQT-BPDSZQNASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 23.0eV
AC$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 1.389 s

MS$FOCUSED_ION: PRECURSOR_M/Z 519
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00ks-0069230000-ecacf2a7dbed5994297b
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  152.594955 139.302704 14
  153.745499 155.497726 15
  153.90657 139.605087 14
  154.058395 162.577087 16
  156.014481 143.463821 14
  167.220444 127.168121 13
  172.098495 140.980331 14
  188.352615 155.036072 15
  195.271027 131.911362 13
  197.96489 150.227402 15
  201.951599 159.682709 16
  206.01857 140.685867 14
  207.14006 244.20546 24
  215.170105 135.63884 14
  225.150375 1236.080933 123
  227.175568 164.304459 16
  238.23233 174.152634 17
  239.490692 123.782898 12
  242.702209 156.730438 16
  243.333389 139.630966 14
  248.393692 121.713867 12
  252.89386 127.810287 13
  253.194061 129.932831 13
  254.247437 746.438171 74
  254.855576 152.342651 15
  263.483063 128.795654 13
  270.60022 150.391388 15
  271.240601 161.187241 16
  280.52533 138.80629 14
  291.523224 218.29628 22
  291.540314 337.649353 34
  291.547821 207.649857 21
  291.564453 621.158203 62
  291.585327 264.292358 26
  293.777588 150.789963 15
  296.873383 148.071655 15
  299.079498 1477.333618 147
  299.092499 698.07843 69
  299.098846 637.707031 63
  299.113068 1263.328613 126
  299.117737 1289.326172 128
  299.129242 194.796097 19
  301.554047 141.54451 14
  342.20047 158.129623 16
  343.539673 201.363358 20
  349.182648 1962.698608 195
  350.186157 2924.570068 291
  351.186859 337.060394 34
  357.192688 387.910706 39
  362.890656 157.177017 16
  372.921173 146.519897 15
  375.198669 782.408997 78
  387.20285 10035.158203 999
  401.498871 172.746994 17
  406.342712 164.84494 16
  413.218109 173.624527 17
  428.337891 139.240662 14
  431.237885 151.276611 15
  456.458038 172.053528 17
  458.434784 223.793503 22
  459.292725 201.147232 20
  459.378784 172.95813 17
  466.422852 134.015671 13
  471.412659 178.163452 18
  482.318939 135.704697 14
  486.294983 140.492661 14
  486.398865 224.670151 22
  486.845673 284.57135 28
  487.264374 299.776764 30
  487.301819 628.199219 63
  487.33725 135.186523 13
  487.410675 277.209717 28
  487.927277 163.00473 16
  501.282684 160.124588 16
  502.320526 153.958633 15
  516.389404 157.19397 16
  518.37323 5900.293457 587
  518.49292 326.505035 33
  536.783875 188.544678 19
//