ACCESSION: MSBNK-Washington_State_Univ-BML01427
RECORD_TITLE: 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol; LC-ESI-QTOF; MS2; CE 10 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 0.708

CH$NAME: 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₁N₅O₄
CH$EXACT_MASS: 323.159354
CH$SMILES: CCN(CC)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O
CH$IUPAC: InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3
CH$LINK: CHEMSPIDER 2548482
CH$LINK: PUBCHEM CID:3300105
CH$LINK: INCHIKEY AVNJCDRLZOVEDM-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 5.208
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 192
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1667
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006x-0905000000-beb407290cec6515480d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  136.0621 65 10
  164.0927 71 11
  164.1018 29 4
  192.1239 6581 999
  192.161 204 31
  192.1839 79 12
  192.2074 58 9
  192.2524 62 9
  192.5182 26 4
  192.5736 22 3
  192.6205 22 3
  192.7598 20 3
  207.0548 36 5
  208.0591 23 3
  314.2343 22 3
  323.1036 85 13
  324.1 100 15
  324.1658 4070 618
//