ACCESSION: MSBNK-RIKEN-PR020127
RECORD_TITLE: trans-Zeatin riboside-O-glucoside; LC-ESI-QQ; MS2; CE:30.0 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$NAME: trans-Zeatin riboside-O-glucoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₁N₅O₁₀
CH$EXACT_MASS: 513.20709
CH$SMILES: OCC(O1)C(O)C(O)C(O)C(OCC(C)=CCNc(n4)c(n3)c(nc4)n(c3)C(O2)C(O)C(O)C(CO)2)1
CH$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$LINK: CAS 62512-97-4
CH$LINK: INCHIKEY MVMBTNNVZQRZQT-BPDSZQNASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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 9.53 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 514
MS$FOCUSED_ION: PRECURSOR_M/Z 514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0gbi-0490000000-ad33ade9f0b2ed07412b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  84.600 2689000 72
  86.572 485100 13
  96.611 1261000 34
  98.602 395800 11
  109.154 402500 11
  126.353 363900 10
  126.960 911700 25
  135.861 2.167E+7 583
  144.828 1839000 50
  147.851 5408000 146
  184.597 2916000 78
  185.252 2459000 66
  201.879 3.528E+7 950
  219.915 3.711E+7 999
  352.028 1539000 41
  381.384 2011000 54
  382.222 2767000 74
//