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MassBank Record: BML81768

N-Allyladenosine; LC-APCI-QTOF; MS; NEGATIVE

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

ACCESSION: BML81768
RECORD_TITLE: N-Allyladenosine; LC-APCI-QTOF; MS; NEGATIVE
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 0.520

CH$NAME: N-Allyladenosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H17N5O4
CH$EXACT_MASS: 307.128054
CH$SMILES: C=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O
CH$IUPAC: InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16)
CH$LINK: CAS 15763-12-9
CH$LINK: CHEMSPIDER 231947
CH$LINK: PUBCHEM CID:264006
CH$LINK: INCHIKEY WTYYPLSFICPDGL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80935745

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 3.851
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0a4i-0009000000-1067185f38e3eef6c97b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  306.1208235 39332 999
//

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