ACCESSION: MSBNK-RIKEN-PR020100
RECORD_TITLE: Dihydrozeatin; LC-ESI-QQ; MS2; CE:20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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 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$SPLASH: splash10-000i-1910000000-f2f3e0f011c4128ec8ab
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.747 642500 209
  93.958 29460 10
  118.783 93350 30
  135.299 96340 31
  135.883 3067000 999
  136.449 42790 14
  147.828 1183000 385
  203.443 35750 12
  204.103 107000 35
  221.394 47220 15
  221.984 747100 243
  222.570 38590 13
//