ACCESSION: MSBNK-RIKEN-PR020099
RECORD_TITLE: Dihydrozeatin; LC-ESI-QQ; MS2; CE:10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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 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$SPLASH: splash10-00di-0090000000-950a476281a2e332c7c4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.837 125300 10
  135.927 913900 70
  147.896 298100 23
  204.084 216100 17
  222.020 1.299E+7 999
//