ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000542
RECORD_TITLE: Trans-Zeatin-riboside; LC-ESI-ITFT; MS2; CE 24.0 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$NAME: Trans-Zeatin-riboside
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 24.0eV
AC$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 2.4961 s

MS$FOCUSED_ION: PRECURSOR_M/Z 352.16155
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006t-0693000000-5af3365bd1b3720bc2a7
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  96.537315 536.410095 77
  96.579926 570.103333 81
  97.351776 493.556946 71
  98.354996 476.565948 68
  99.210602 519.592163 74
  100.13295 527.989685 75
  102.836815 510.764435 73
  106.911621 513.172791 73
  107.49015 601.791382 86
  109.637444 615.183899 88
  109.712868 1436.861206 205
  110.550537 609.008362 87
  112.53299 487.014435 70
  114.529243 580.856445 83
  115.053078 518.422363 74
  118.101685 524.374756 75
  122.3367 479.39209 69
  127.299553 614.704163 88
  130.049271 586.899597 84
  131.106918 546.833069 78
  131.154633 516.304688 74
  136.910583 495.785522 71
  138.650238 527.687256 75
  139.600998 475.359589 68
  145.885452 505.582916 72
  146.108658 554.435059 79
  152.256348 620.26355 89
  153.146484 606.978271 87
  153.356506 598.576477 86
  154.238327 639.195862 91
  155.50528 576.363464 82
  164.435089 611.077881 87
  165.715225 677.419861 97
  167.688644 603.314941 86
  168.525024 537.543091 77
  169.421906 545.655334 78
  182.95369 547.011169 78
  187.697495 541.575317 77
  188.018738 1371.848022 196
  189.298935 513.030396 73
  196.64682 580.711182 83
  202.614746 531.187683 76
  204.583084 543.057129 78
  209.672867 482.775818 69
  213.255524 651.053223 93
  214.318741 624.495544 89
  214.817581 512.146484 73
  218.070892 559.092285 80
  220.118851 5531.493652 791
  227.179779 581.648987 83
  227.952637 592.628479 85
  236.986252 542.26001 77
  237.142227 541.500732 77
  242.471436 575.680664 82
  245.445053 523.871582 75
  253.433685 537.896484 77
  254.424942 553.082825 79
  260.968597 589.704956 84
  262.20813 513.090454 73
  281.34201 483.887787 69
  291.56424 1624.493408 232
  291.574188 1517.934204 217
  298.210632 665.917664 95
  299.079254 1346.244873 192
  299.105103 6989.906738 999
  299.121765 654.261353 94
  299.130554 1059.350708 151
  301.658661 521.545959 75
  306.864899 576.659668 82
  315.605835 469.156433 67
  318.350708 555.796204 79
  320.591187 523.138428 75
  322.675354 608.829407 87
  330.841064 566.067688 81
  333.037659 556.135864 79
  339.208313 630.795898 90
  340.731628 564.930664 81
  353.738037 485.29126 69
  361.180756 678.640564 97
  365.963104 551.088867 79
  367.426514 517.045532 74
  383.770142 568.490417 81
  396.218689 534.966431 76
  397.164642 573.889099 82
  397.782837 609.836487 87
//