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MassBank Record: BML00531

Kinetin-9-riboside; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00531
RECORD_TITLE: Kinetin-9-riboside; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.644

CH$NAME: Kinetin-9-riboside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H17N5O5
CH$EXACT_MASS: 347.122969
CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
CH$IUPAC: InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
CH$LINK: CAS 4338-47-0
CH$LINK: CHEMSPIDER 19164
CH$LINK: PUBCHEM CID:20345
CH$LINK: INCHIKEY CAGLGYNQQSIUGX-SDBHATRESA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.743
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 216
MS$FOCUSED_ION: PRECURSOR_M/Z 348.1303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-3e4fb6ba27c48a3094d8
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  148.1213 32 7
  148.1495 25 5
  148.1737 55 12
  173.0646 28 6
  188.0912 164 34
  198.0717 41 9
  216.0868 4777 999
  216.1279 189 40
  216.1654 59 12
  216.1877 42 9
  216.2206 77 16
  216.2876 29 6
  216.3681 32 7
  216.3973 27 6
  216.5264 32 7
  216.7956 26 5
  348.1401 76 16
//

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