##TITLE=NP0000056, Submission ID 358, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=L-Acetylcarnitine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C9 H17 N O4 ##ATOMLIST= 1 C 0 2 C 0 3 O 0 4 O 0 5 C 0 6 C 0 7 C 0 8 O 0 9 O 0 10 C 0 11 N 0 12 C 0 13 C 0 14 C 0 15 H 0 16 H 0 17 H 0 18 H 0 19 H 0 20 H 0 21 H 0 22 H 0 23 H 0 24 H 0 25 H 0 26 H 0 27 H 0 28 H 0 29 H 0 30 H 0 31 H 0 ##BONDLIST= 1 2 S 2 3 D 2 4 S 4 5 S 5 6 S 6 7 S 7 8 D 7 9 S 5 10 S 11 10 S 11 12 S 11 13 S 11 14 S 1 15 S 1 16 S 1 17 S 5 18 S 6 19 S 6 20 S 10 21 S 10 22 S 12 23 S 12 24 S 12 25 S 13 26 S 13 27 S 13 28 S 14 29 S 14 30 S 14 31 S ##CHARGE= -1 9 +1 11 ##STEREOCENTER= 5 M 0 ##$MOLFILE= RDKit 3D 31 30 0 0 0 0 0 0 0 0999 V2000 3.0173 -2.0905 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -0.8796 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -0.3970 -1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -0.2713 0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 0.8847 0.0806 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0256 2.0643 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 3.3136 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 3.5422 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 4.4318 1.3701 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8587 0.6736 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -0.4396 -0.4881 N 0 0 2 0 0 4 0 0 0 0 0 0 -0.9549 -0.5480 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -0.2735 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -1.6905 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -2.8609 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -2.4174 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.8191 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.0980 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 2.2160 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 1.8490 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 1.6035 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 0.4881 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 0.4033 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -1.3357 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 -0.9389 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -0.1058 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 0.6574 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -1.1055 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -1.4684 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 -2.3091 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -2.2745 0.3663 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 11 10 1 1 11 12 1 0 11 13 1 0 11 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 5 18 1 6 6 19 1 0 6 20 1 0 10 21 1 0 10 22 1 0 12 23 1 0 12 24 1 0 12 25 1 0 13 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 14 30 1 0 14 31 1 0 M CHG 2 9 -1 11 1 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,29432.00,0.0 ##XUNITS=PPM ##FIRSTX=10.789937498450572 ##LASTX=-1.222629843616902 ##MINX=-1.222629843616902 ##MAXX=10.789937498450572 ##XFACTOR=0.0003666056502602544 ##NPOINTS=32768 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.20627274460886033 ##LASTY=0.08663000936242997 ##MINY=-1752.0480376274895 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 29432A%%%%%%%%%%%%%jJ%%%jJ%jJjJ%j%%%%Jj%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29358@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29284@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29210@%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29136@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%% 29062@%Jj%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 28988@%%%%%%%%JjJj%%%%%%%%%%%%%Jj%%%%%%%%jKj%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%% 28914@%%%%jJ%%%jJ%%%jJjJ%jJ%jJ%%jJjJ%%jJ%%%%%%%%jJ%j%%%JjJ%%%%jJ%%%%%%%%%%%%%%%% 28840@%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%j%J%jJ%jJ%%%%%jJ%%%%%jJ%%%%%%%%%jJ%%%%% 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168@%%%%%%%%%%%%%%%%%%J%jJJj%%j%%%%%%%j%JjJ%%%jJ%%%%%%%%%%%%%j%%J%%%jJ%%%%%%%%%J 92Aj%%JjJ%j%%j%j%%jJ%%J%%%jJ%%%%%%jJj%%J%%%J%jJ%j%J%j%%J%%%%JJj%j%%j%J%JJJKKLMPL 15B4%lkJLPJ1J5K4M2O5J01J37K40P9j18j64j52r9o5m5l0j9j2qnmkKJlmolkkj%%%j%jj%JLKjjjj -37BjJ%%j%%jJ%%%jJ%%jJK%jj%%jJ%%%%jJj%J%j%%JJj%JjjjJJj%%%%%jJ%%%%%%%jJjJj%J%%%jJ -113@%jJ%%j%%%%%%%J%jJ%%j%jJ%%%%%JjJjJj%%%%%JjJ%%%%%%%%%%jJ%%%jJ%%%%%%%%%%%%%%%j -188aJ%%j%J%%%%jJj%JjJ%%%j%%J%%%jJj%J%jJ%jJ%%jJ%%%%%%%%%%%%%%%jJ%jJ%%%%j%J%%%%%% -263@%%%jJ%JJ%J%%jj%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%% -338@%%%%%%%%%%%%%%%%%jJ%%%jJ%%%%%%%%j%J%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%% -413@%%jJ%%%%%%%%jJ%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%% -488@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -563@%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%% -638@%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%jJ%%%%jJ%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%% -713@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%JkJ%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%Jj%%%Jj -788@%%Jj%%%%%%%%%Jj%%%Jj%%%%%%%%%jJ%%Jj%%%%Jj%j%KkJjJJj%%%%%%%%%%%%%%%%%%%%Jj%% -863@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%Jj%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%% -938@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%% -1013@%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%Jj%%%%Jj%jJ%%%%%%%%%%%%%%%%%%%%%% -1087@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%JjJj%%%%%%%%%J -1161Aj%%%%%%JjJj%Jj%%%%J%jJj%JjJj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%% -1235@%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%Jj%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj% -1309@%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%Jj%%%%%%%%%%%%% -1383@%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%Jj%%% -1457@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1531@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1605@%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1679@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%% -1753@jJ%%%Jj%jJ%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%Jj%%%%%%%%%%%%%j%J%%%%%%%%%%%%%jJ -1827@%%%%%%%jJ%%%%%%%jJ%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1901@%%%%%%%%%%%%jJ%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -1975@%%%%%%%%%%jJJjjJ%%%%%jJ%%%%%jJ%%%jJ%%%%%%%%%%%%%%%%%jJ%%Jj%%%%%%%%%%%%%%%% -2049@jJ%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%% -2123@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%Jj%%%%%%%%%%% -2197@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2271@%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%jJ%j -2345aJ%%%%%%%%%%%%%%%%%%Jj%%%Jj%%%Jj%%%Jj%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%Jj% -2419@%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%% -2493@%%%%%%%%%%%Jj%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2567@%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%% -2641@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJjJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2715@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2789@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%J%%%%jJ%jJ%%%%%jJ%%%%jJ%%%%%%%%%%%%%%% -2863@%%jJ%%%%%%%%%%%%%%%%%%%%%%jJ%%jJ%j%JjJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%% -2937@%%%%%%%%Jj%%%%%%%JjjJ%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%% -3011@%%%%%%%Jj%%%%%%%%Jj%%%%%%%%%%Jj%%%%%Jj%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%% -3085@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%% -3159@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%% -3233@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3307@%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3335@ $$ checkpoint ##END= ##TITLE=Simulated peaks ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK TABLE ##DATA CLASS=PEAK TABLE ##BLOCK_ID=3 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=36 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.1299743652343746, 314.4802851954188) (2.1299743652343746, 314.4802851954188) (2.1299743652343746, 314.4802851954188) (5.5991058349609375, 19.538992387124704) (5.58831787109375, 19.54978698790444) (5.5832977294921875, 58.90709147224147) (5.572509765625, 58.91179324422362) (5.5674896240234375, 58.91238032576175) (5.55670166015625, 58.91021290115884) (5.5516815185546875, 19.551216826210464) (5.5408935546875, 19.54151617980871) (2.5191955566406246, 79.04837782485218) (2.5038146972656246, 79.3269440776497) (2.4882202148437496, 79.30221384046634) (2.4728393554687496, 78.9139290271551) (2.651107788085937, 79.33829332565128) (2.6398925781249996, 79.49629549698416) (2.620132446289062, 79.4248064518018) (2.6089172363281246, 79.32056512033157) (3.612518310546875, 157.011740197416) (3.5835723876953125, 157.30800627585793) (3.866302490234375, 78.98208540722388) (3.8486785888671875, 79.51560116543835) (3.837249755859375, 79.32339604669478) (3.819732666015625, 78.90987305527125) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) (3.1800384521484375, 314.05043576269554) ##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 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 19212411 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=36 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.13, , <15>) (2.13, , <16>) (2.13, , <17>) (5.57, , <18>) (5.57, , <18>) (5.57, , <18>) (5.57, , <18>) (5.57, , <18>) (5.57, , <18>) (5.57, , <18>) (5.57, , <18>) (2.496,
, <19>) (2.496,
, <19>) (2.496,
, <19>) (2.496,
, <19>) (2.63,
, <20>) (2.63,
, <20>) (2.63,
, <20>) (2.63,
, <20>) (3.598, , <21>) (3.598, , <21>) (3.843,
, <22>) (3.843,
, <22>) (3.843,
, <22>) (3.843,
, <22>) (3.18, , <23>) (3.18, , <24>) (3.18, , <25>) (3.18, , <26>) (3.18, , <27>) (3.18, , <28>) (3.18, , <29>) (3.18, , <30>) (3.18, , <31>) (3.18, , <32>) (3.18, , <33>) ##END= ##END=