ACCESSION: MSBNK-Washington_State_Univ-BML01426
RECORD_TITLE: N-Allyladenosine; 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 0.518

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-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 3.806
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 176
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1354
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0902000000-ba32a105857cf788a4e9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  176.0927 4266 999
  176.1307 152 36
  176.1528 38 9
  176.1745 26 6
  176.1856 23 5
  176.216 46 11
  176.7602 21 5
  308.1353 1022 239
//