ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000233
RECORD_TITLE: Cis-Zeatin-riboside-[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$NAME: Cis-Zeatin-riboside-[d5]
CH$COMPOUND_CLASS: Natural Product; Zeatin
CH$FORMULA: C15H21N5O5
CH$EXACT_MASS: 351.15427
CH$SMILES: OCC(C)=C([H])C([H])([H])N([H])c(n3)c(n2)c(nc([H])3)n(c([H])2)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])1
CH$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$LINK: PUBCHEM
CID:13935024
CH$LINK: INCHIKEY
GOSWTRUMMSCNCW-BAJUWZQUSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.627 s
MS$FOCUSED_ION: PRECURSOR_M/Z 357
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052b-0595000000-b496a3383d002e221519
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
95.275841 125.350609 55
99.777016 161.152496 71
99.934853 134.478958 59
101.113777 112.880272 50
101.301834 121.621864 53
102.819466 122.436798 54
104.894684 119.565414 53
106.159904 131.415497 58
108.571312 127.659538 56
109.022072 133.566544 59
109.712006 368.868866 162
110.107323 119.971443 53
111.347397 114.617271 50
113.560722 120.502296 53
114.148544 110.039345 48
114.355225 138.002411 61
116.12323 116.205811 51
118.230103 125.215523 55
118.40461 139.630035 61
120.145958 117.94062 52
121.32045 119.52095 53
123.407318 129.654434 57
127.018555 106.392944 47
127.306404 112.196976 49
130.535126 126.408417 56
130.630798 113.254379 50
131.193954 112.392204 49
131.324432 130.533386 57
134.737106 129.19754 57
135.703598 112.311119 49
135.756699 166.521515 73
135.928833 122.491615 54
136.515945 125.853058 55
137.665436 118.729759 52
142.36525 132.223633 58
147.977402 130.257263 57
148.362289 128.550232 57
152.634064 125.649734 55
154.552872 119.265427 52
162.649399 127.476753 56
162.737625 114.121864 50
164.294937 129.317734 57
169.986038 131.361359 58
172.595871 127.762428 56
173.07814 293.104523 129
179.113861 120.408539 53
180.813034 133.309601 59
186.285202 140.872253 62
188.069244 209.018219 92
188.077103 221.051849 97
193.396317 161.859436 71
198.649719 119.669029 53
208.042831 122.446114 54
209.067352 146.962112 65
213.16098 124.322113 55
214.659317 150.298477 66
216.454544 118.747971 52
217.893234 138.790543 61
220.947952 180.574295 79
221.14502 148.910034 65
225.150482 406.460052 179
227.969421 135.587936 60
228.906525 128.926392 57
229.404099 120.14315 53
241.632614 140.672455 62
245.078339 212.241104 93
254.264389 133.59874 59
256.507568 127.595718 56
260.584961 117.600006 52
265.140747 455.15799 200
266.166321 122.89077 54
268.995148 243.89946 107
269.172028 737.075928 324
270.773285 111.627213 49
275.661163 123.791901 54
284.874817 211.445328 93
288.935364 841.605652 370
291.555176 201.438644 89
291.564606 186.071594 82
291.576691 484.581085 213
291.583252 518.074402 228
297.150574 827.534546 364
299.079102 473.677917 208
299.091766 160.524292 71
299.118408 285.588013 126
299.124603 680.160767 299
299.133423 1942.900879 854
299.147095 384.817291 169
299.170654 146.077438 64
299.195374 311.0914 137
306.990326 117.695366 52
317.772858 161.915695 71
320.211548 125.853294 55
321.150452 1100.68689 484
323.166382 621.161987 273
325.161835 209.047394 92
325.182526 164.859116 72
325.197876 277.316315 122
325.550262 140.612732 62
327.198364 147.702637 65
346.342529 135.7742 60
347.171326 117.256424 52
357.144714 156.793137 69
357.242981 930.943176 409
357.26062 2272.483887 999
357.288483 178.961746 79
357.310455 249.104156 110
381.099915 150.244705 66
383.715515 123.908981 54
390.077606 132.320526 58
415.210876 123.325401 54
//
