ACCESSION: MSBNK-RIKEN-PR020109
RECORD_TITLE: Isopentenyladenosine; LC-ESI-QQ; MS2; CE:30.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Isopentenyladenosine
CH$NAME: Riboprine
CH$NAME: Dimethylallyladenosine
CH$NAME: N-Isopentenyladenosine
CH$NAME: 2iPA
CH$NAME: N6-Isopentenyladenosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₁N₅O₄
CH$EXACT_MASS: 335.15935
CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
CH$LINK: CAS 7724-76-7
CH$LINK: NIKKAJI J8.966D
CH$LINK: PUBCHEM SID:166919 CID:24405
CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N
CH$LINK: COMPTOX DTXSID1057828

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

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 335
MS$FOCUSED_ION: PRECURSOR_M/Z 336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-000i-0900000000-ea249daf88f035efbbc9
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  68.875 2327000 42
  72.656 563500 10
  84.885 538600 10
  135.911 5.528E+7 999
  147.890 1.827E+7 330
  203.965 5804000 105
//