ACCESSION: MSBNK-RIKEN-PR020116
RECORD_TITLE: trans-Zeatin-O-glucoside; LC-ESI-QQ; MS2; CE:20.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.12.03, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: trans-Zeatin-O-glucoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₃N₅O₆
CH$EXACT_MASS: 381.16483
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
CH$LINK: CAS 56329-06-7
CH$LINK: INCHIKEY UUPDCCPAOMDMPT-HNVSNYHQSA-N

AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.94 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 381
MS$FOCUSED_ION: PRECURSOR_M/Z 382
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0uki-0690000000-073fadf49fc4c7860820
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  80.856 26550 28
  84.680 168300 175
  86.374 15760 16
  96.564 22300 23
  99.070 10120 10
  103.039 9929 10
  109.085 13250 14
  126.658 77150 80
  135.210 64190 67
  135.829 784700 814
  136.471 21000 22
  144.445 22880 24
  145.158 59940 62
  147.717 148900 154
  148.308 44470 46
  177.403 11850 12
  184.436 27770 29
  185.057 248300 258
  201.366 124700 129
  201.905 963100 999
  202.565 154300 160
  219.410 74980 78
  220.043 936200 971
  220.594 31780 33
  381.979 43910 46
//