##TITLE=NP0000174, Submission ID 450, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/19 ##TIME=18:45:29 ##LONG DATE=2022/01/19 18:45:29 ##TITLE=Acetic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/19 ##TIME=18:45:29 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/19 18:45:29 ##MOLFORM=C2 H4 O2 ##ATOMLIST= 1 C 0 2 C 0 3 O 0 4 O 0 5 H 0 6 H 0 7 H 0 8 H 0 ##BONDLIST= 1 2 S 2 3 D 2 4 S 1 5 S 1 6 S 1 7 S 4 8 S ##$MOLFILE= RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.9004 0.3676 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.3719 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -1.6298 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 0.2681 0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -0.2028 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 0.3453 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 1.3924 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -0.1688 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 1 6 1 0 1 7 1 0 4 8 1 0 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##DATE=22/01/19 ##TIME=18:45:29 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 18:45:29 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58890.00,0 ##XUNITS=PPM ##FIRSTX=10.800733229966022 ##LASTX=-1.2187276670593343 ##MINX=-1.2187276670593343 ##MAXX=10.800733229966022 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.0058303093264849845 ##LASTY=-0.0029139343099644902 ##MINY=-12.310998164124625 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58890@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58816@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58742@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (1.9099960327148433, 18.787337699736682) (1.9099960327148433, 18.787337699736682) (1.9099960327148433, 18.787337699736682) ##END= ##TITLE=Assignments ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK ASSIGNMENTS ##DATA CLASS=PEAK ASSIGNMENTS ##BLOCK_ID=4 ##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1 ##DATE=22/01/19 ##TIME=18:45:29 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 18:45:29 ##SOURCE REFERENCE=PMID 33741339 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=3 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (1.91, , <5>) (1.91, , <6>) (1.91, , <7>) ##END= ##END=