ACCESSION: MSBNK-RIKEN-PR020120
RECORD_TITLE: N6-Isopentenyladenine-7-glucoside; LC-ESI-QQ; MS2; CE:10.0 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$NAME: N6-Isopentenyladenine-7-glucoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₃N₅O₅
CH$EXACT_MASS: 365.16992
CH$SMILES: CC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1
CH$LINK: CAS 59384-58-6(Putative)
CH$LINK: PUBCHEM SID:456107 CID:330023
CH$LINK: INCHIKEY ORUWKZNXHJIZKV-HDNYONAXSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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 9.62 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 365
MS$FOCUSED_ION: PRECURSOR_M/Z 366
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-014i-0009000000-930474020e06989db8b8
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  203.991 3560000 99
  365.465 1544000 43
  366.005 3.594E+7 999
//