MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Washington_State_Univ-BML80195

2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; LC-ESI-QTOF; MS; POSITIVE

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

ACCESSION: MSBNK-Washington_State_Univ-BML80195
RECORD_TITLE: 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; LC-ESI-QTOF; MS; POSITIVE
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 0.332

CH$NAME: 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13N5O4S
CH$EXACT_MASS: 299.068825
CH$SMILES: C1=NC2=C(C(=N1)N)NC(=S)N2C3C(C(C(O3)CO)O)O
CH$IUPAC: InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13)
CH$LINK: CAS 3001-45-4
CH$LINK: CHEMSPIDER 2143733
CH$LINK: PUBCHEM CID:2868728
CH$LINK: INCHIKEY QILZVYQRHGBEAR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00935888

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 2.439
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0009000000-726fa7b343b6bf8d5833
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  300.0760765 450908 999
  322.058018 2507 6
//

Imprint Feedback
system version 2.2.5

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo