ACCESSION: MSBNK-Washington_State_Univ-BML01440
RECORD_TITLE: N-Allyladenosine; 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 0.518

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 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$SPLASH: splash10-004i-0900000000-a63bcedf39a650ff634a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  105.0411 27 22
  108.0391 77 62
  108.0516 33 27
  109.0505 41 33
  119.0289 23 19
  119.0354 47 38
  121.051 27 22
  131.0337 27 22
  132.0503 68 55
  132.059 55 44
  134.073 20 16
  135.0522 301 242
  135.0677 40 32
  136.0609 225 181
  136.0698 22 18
  148.0589 107 86
  149.0807 97 78
  159.0656 200 161
  160.0643 24 19
  176.0926 1240 999
  176.1279 56 45
//