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$$ =====================================================
$$ Start of Advanced Chemistry Development specific data
$$ =====================================================
##$ACD DATA TYPE=MASS SPECTRUM  PEAK TABLE
##$MS_FRAGMENTS=ACDTABLE(Fragment,Formula,Label,mzCalc,mzExp,TICCalc,TICExp,RICalc,AQI,RDBE)
(1-8;2a;3a;5a;6a;7a;8a(+H),C6H7NO,M - C2H2O,109.0522,109,0.5004,49.1798,1,0.9828,5.0)
(M,C8H9NO2,M,151.0628,151,0.1353,13.3566,0.2639,0.9869,5.0)

$$ =====================================================
$$ End of Advanced Chemistry Development specific data
$$ =====================================================
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