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MassBank Record: BML01447

N-Allyladenosine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01447
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 0.516

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 NEGATIVE
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 3.800
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1208
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0901000000-b9d1ab8fce9c7002a90a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  132.0296 24 13
  133.0435 74 39
  141.0174 45 23
  142.0191 36 19
  149.3125 58 30
  153.7311 33 17
  174.0784 1913 999
  174.1104 52 27
  174.1225 47 25
  269.3092 24 13
  306.1193 414 216
//

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