ACCESSION: MSBNK-Washington_State_Univ-BML01441
RECORD_TITLE: 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$SPLASH: splash10-01p6-0900000000-af598eee0885454925bd
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  109.0507 122 49
  119.0352 161 65
  120.0443 29 12
  120.0531 40 16
  120.0596 28 11
  121.0519 29 12
  122.0722 38 15
  135.0531 52 21
  136.0614 1398 564
  136.0827 21 8
  136.0939 26 10
  136.1112 21 8
  137.0786 22 9
  137.0844 24 10
  147.0663 29 12
  148.0611 67 27
  149.0686 34 14
  162.0762 86 35
  164.0927 2430 980
  164.1287 78 31
  164.2096 22 9
  176.0971 21 8
  177.0985 23 9
  190.1063 38 15
  192.1234 2478 999
  192.1576 31 12
  192.1699 71 29
  192.188 22 9
  192.2131 26 10
  192.2508 26 10
//