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SMILES=CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=439176 SUBMITUSER=pphapale LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000578116 USI=mzspec:GNPS:GNPS-EMBL-MCF:accession:CCMSLIB00000578116 SCANS=444 50.314964294433594 754.9335327148438 59.012332916259766 9549.060546875 61.98681640625 3338.181396484375 64.94170379638672 794.9581298828125 85.67204284667969 730.94091796875 92.02393341064453 3922.73193359375 107.0347900390625 12642.3212890625 113.0235366821289 1802.2275390625 119.0159683227539 1901.9197998046875 134.0460205078125 2364153.0 135.05038452148438 52034.015625 148.06143188476562 3463.917236328125 176.05653381347656 3615.52978515625 296.08251953125 60920.0234375 297.0845642089844 4007.764404296875 END IONS BEGIN IONS TITLE=CCMSLIB00000578117 PEPMASS=241.082847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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