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MassBank Record: BML01461

N-Allyladenosine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01461
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 0.516

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 3.800
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 133
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1208
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-76ea17cdfbfddda64c86
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  106.0288 180 131
  107.8135 27 20
  117.0209 22 16
  119.0347 29 21
  132.0317 78 57
  132.0412 29 21
  132.0523 22 16
  133.0385 1376 999
  133.0716 44 32
  134.0473 21 15
  147.0665 81 59
  158.044 28 20
  169.5972 28 20
  174.0767 333 242
  630.8589 23 17
  700.591 27 20
//

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