ACCESSION: MSBNK-RIKEN-PR020101
RECORD_TITLE: Dihydrozeatin; 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$NAME: Dihydrozeatin
CH$NAME: 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol
CH$NAME: N6-(4-Hydroxyisopentanyl)adenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₅N₅O
CH$EXACT_MASS: 221.12766
CH$SMILES: CC(CCNC1=NC=NC2=C1NC=N2)CO
CH$IUPAC: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)
CH$LINK: CAS 23599-75-9
CH$LINK: CHEBI 17874
CH$LINK: KEGG C02029
CH$LINK: NIKKAJI J20.658J
CH$LINK: PUBCHEM SID:5123 CID:439631
CH$LINK: INCHIKEY XXFACTAYGKKOQB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90933510

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

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 221
MS$FOCUSED_ION: PRECURSOR_M/Z 222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-00kr-1900000000-14592be1e984d1b33a6e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.554 10220 21
  67.032 16510 34
  68.721 123900 255
  91.589 10200 21
  93.297 5335 11
  93.993 16980 35
  108.672 5406 11
  118.796 182500 375
  119.460 8661 18
  120.769 11930 25
  135.342 33930 70
  135.964 486300 999
  136.904 13800 28
  147.334 14600 30
  147.932 162100 333
  148.499 4830 10
  204.215 13610 28
  221.795 5350 11
//