1 1 2 0-Δ4,5-unsaturated uronate 045 INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.000 0.00 0.0000 2 DUMM DU M 1 0 -1 0.500 0.000 0.00 0.0000 3 DUMM DU M 2 1 0 1.296 74.264 0.00 0.0000 4 C1 Cg M 3 2 1 4.744 133.011 147.97 0.2500 5 H1 H2 E 4 3 2 1.085 27.079 135.14 0.0000 6 O5 Os S 4 3 2 1.381 117.101 -148.90 -0.2540 7 C5 Ck B 6 4 3 1.374 116.893 142.43 -0.0040 8 C6 C B 7 6 4 1.552 114.268 153.78 0.9370 9 O6B O2 E 8 7 6 1.226 114.187 -23.82 -0.8300 10 O6A O2 E 8 7 6 1.227 114.136 158.53 -0.8300 11 C4 Ck B 7 6 4 1.262 123.414 -22.88 -0.1140 12 H4 Ha E 11 7 6 1.072 117.772 -179.54 0.0000 13 C3 Cg 3 11 7 6 1.506 122.995 1.71 0.3200 14 H3 H1 E 13 11 7 1.084 110.770 -130.68 0.0000 15 O3 Oh S 13 11 7 1.411 112.274 112.08 -0.7190 16 H3O Ho E 15 13 11 0.950 106.837 -56.81 0.4030 17 C2 Cg B 13 11 7 1.532 109.784 -12.10 0.3570 18 H2 H1 E 17 13 11 1.081 109.778 161.03 0.0000 19 O2 Oh S 17 13 11 1.405 111.472 -80.76 -0.7130 20 H2O Ho E 19 17 13 0.950 108.097 63.37 0.3910 LOOP C2 C1 DONE 2- Δ4,5-unsaturated uronate 245 INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.000 0.00 0.0000 2 DUMM DU M 1 0 -1 0.500 0.000 0.00 0.0000 3 DUMM DU M 2 1 0 1.296 74.264 0.00 0.0000 4 C1 Cg M 3 2 1 4.744 133.011 147.97 0.2500 5 H1 H2 E 4 3 2 1.085 27.079 135.14 0.0000 6 O5 Os M 4 3 2 1.381 117.101 -148.90 -0.2540 7 C5 Ck M 6 4 3 1.374 116.893 142.43 -0.0040 8 C6 C B 7 6 4 1.552 114.268 153.78 0.9370 9 O6B O2 E 8 7 6 1.226 114.187 -23.82 -0.8300 10 O6A O2 E 8 7 6 1.227 114.136 158.53 -0.8300 11 C4 Ck M 7 6 4 1.262 123.414 -22.88 -0.1140 12 H4 Ha E 11 7 6 1.072 117.772 -179.54 0.0000 13 C3 Cg M 11 7 6 1.506 122.995 1.71 0.3200 14 H3 H1 E 13 11 7 1.084 110.770 -130.68 0.0000 15 O3 Oh S 13 11 7 1.411 112.274 112.08 -0.7190 16 H3O Ho E 15 13 11 0.950 106.837 -56.81 0.4030 17 C2 Cg M 13 11 7 1.532 109.784 -12.10 0.3570 18 H2 H1 E 17 13 11 1.081 109.778 161.03 0.0000 19 O2 Os M 17 13 11 1.405 111.472 -80.76 -0.5160 LOOP C2 C1 DONE Protonated Beta-D-Glucuronic acid 0ZBP INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 Cg M 3 2 1 1.400 113.3 180.0 0.4450 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 Os M 4 3 2 1.412 112.9 -68.7 -0.5210 7 C5 Cg M 6 4 3 1.435 114.3 -179.7 0.2150 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.7840 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.5600 11 O6B Oh S 9 7 6 1.410 120.0 -125.0 -0.6470 12 H6O Ho E 11 9 7 0.976 108.5 180.0 0.4360 13 C4 Cg M 7 6 4 1.528 110.8 59.1 0.2730 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0000 15 O4 Oh S 13 7 6 1.430 107.9 -174.0 -0.7330 16 H4O Ho E 15 13 7 0.958 109.2 -139.6 0.4520 17 C3 Cg M 13 7 6 1.519 110.1 -54.4 0.3040 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0000 19 O3 Oh S 17 13 7 1.421 108.7 173.5 -0.7080 20 H3O Ho E 19 17 13 0.976 108.5 51.3 0.4310 21 C2 Cg M 17 13 7 1.529 110.6 52.8 0.3040 22 H2 H1 E 21 17 13 1.105 104.4 63.4 0.0000 23 O2 Oh S 21 17 13 1.415 109.5 -174.5 -0.7260 24 H2O Ho E 23 21 17 0.957 110.0 -149.4 0.4450 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE Protonated Alpha-L-Iduronic acid (1C4) YuAP INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 Cg M 3 2 1 1.400 113.3 180.0 0.3600 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 Os M 4 3 2 1.412 112.9 -68.7 -0.4270 7 C5 Cg M 6 4 3 1.435 114.3 -179.7 0.2790 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.7440 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.6180 11 O6B Oh S 9 7 6 1.410 120.0 -125.0 -0.6350 12 H6O Ho E 11 9 7 0.976 108.5 180.0 0.4350 13 C4 Cg M 7 6 4 1.528 110.8 59.1 0.2760 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0000 15 C3 Cg 3 13 7 6 1.519 110.1 -54.4 0.2640 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0000 17 O3 Oh S 15 13 7 1.421 108.7 173.5 -0.6940 18 H3O Ho E 17 15 13 0.976 108.5 51.3 0.4080 19 C2 Cg B 15 13 7 1.529 110.6 52.8 0.3360 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0000 21 O2 Os E 19 15 13 1.415 109.5 -174.5 -0.4700 22 O4 Os M 13 7 6 1.430 107.9 -174.0 -0.4520 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE STOP