MassBank Record: MSBNK-RIKEN-PR020116
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
//