ACCESSION: MSBNK-RIKEN-PR020106
RECORD_TITLE: Isopentenyladenine; LC-ESI-QQ; MS2; CE:20.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.12.03, modified 2012.10.22)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Isopentenyladenine
CH$NAME: 6-(gamma,gamma-Dimethylallylamino)purine
CH$NAME: N6-(3-Methylbut-2-enyl)adenine
CH$NAME: N6-(delta2-Isopentenyl)-adenine
CH$NAME: N6-Dimethylallyladenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃N₅
CH$EXACT_MASS: 203.11710
CH$SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
CH$LINK: CAS 2365-40-4
CH$LINK: CHEBI 17660
CH$LINK: KEGG C04083
CH$LINK: NIKKAJI J120.788A
CH$LINK: PUBCHEM SID:6776 CID:92180
CH$LINK: INCHIKEY HYVABZIGRDEKCD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10178325

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 11.72 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 203
MS$FOCUSED_ION: PRECURSOR_M/Z 204
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-000i-2900000000-db3ee982b94510d5c9cc
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  68.811 1739000 329
  93.828 60330 11
  118.837 360000 68
  135.862 5288000 999
  147.878 1036000 196
  203.649 55070 10
//