| ID | m/z | predicted_snfg | prob | n_spec | charge | RT | composition | delta | diagnostic_hits | neutral_losses | adduct | alternative_snfg |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 503.13 |  |
54.75% | 73 | -1 | 34.94 | Hex3 | -0.036674 | (6, 1, 2, 1, 1) | unreduced | ||
| 1 | 505.13 |  |
2.19% | 3 | -1 | 30.50 | HexNAc2Sulphate1 | -0.008429 | 424.14 | (1, 1, 2, 0, 1) | NaN | |
| 2 | 505.13 | |
50.07% | 52 | -1 | 34.47 | Hex3 | -0.051234 | 281.08 290.08 |
(6, 2, 6, 1, 2) | NaN |  |
| 3 | 513.13 |  |
96.81% | 4 | -1 | 26.93 | Neu5Ac1HexNAc1 | -0.067626 | 290.08 204.08 |
(0, 1, 2, 2, 0) | NaN | |
| 4 | 529.13 |  |
1.98% | 1 | -1 | 34.86 | Neu5Gc1HexNAc1 | -0.062533 | 510.18 | (1, 1, 3, 1, 1) | NaN | |
| 5 | 530.25 |  |
79.21% | 1 | -1 | 30.39 | dHex1Hex1HexNAc1 | 0.042072 | 364.12 | (1, 1, 2, 0, 1) | NaN | |
| 6 | 530.13 | |
94.53% | 13 | -1 | 33.92 | dHex1Hex1HexNAc1 | -0.082930 | 204.08 | (0, 0, 0, 1, 0) | NaN | |
| 7 | 554.13 | |
3.04% | 1 | -1 | 29.09 | Neu5Ac1HexNAc1 | -0.060351 | 281.08 510.18 |
(3, 1, 1, 1, 0) | Acetate (ur) | |
| 8 | 555.75 |  |
26.68% | 1 | -2 | 32.40 | Hex3HexNAc3 | 0.053711 | (4, 1, 1, 0, 0) | unreduced | ||
| 9 | 556.75 | |
2.2% | 1 | -2 | 32.05 | Hex3HexNAc3 | 0.046424 | (2, 0, 0, 0, 0) | NaN | ||
| 10 | 583.25 |  |
1.1% | 1 | -2 | 32.58 | Neu5Ac2HexNAc2Hex1 | 0.050806 | (0, 0, 1, 0, 0) | unreduced | ||
| 11 | 584.13 | |
45.15% | 3 | -2 | 32.44 | Neu5Ac2HexNAc2Hex1 | -0.081477 | 290.08 425.17 673.23 |
(1, 1, 2, 1, 1) | NaN |  |
| 12 | 584.13 | |
13.87% | 1 | -2 | 33.32 | Neu5Ac2HexNAc2Hex1 | -0.081468 | 424.14 544.18 |
(0, 0, 0, 0, 0) | NaN | |
| 13 | 585.25 |  |
2.37% | 3 | -1 | 33.72 | Hex1HexNAc2 | 0.035135 | 384.15 380.16 |
(4, 2, 1, 0, 0) | unreduced | |
| 14 | 587.25 |  |
1.34% | 16 | -1 | 31.07 | Hex1HexNAc2 | 0.020567 | 384.15 407.16 528.19 |
(2, 2, 2, 1, 0) | NaN | |
| 15 | 587.25 |  |
65.06% | 10 | -1 | 34.72 | Hex1HexNAc2 | 0.020575 | 364.12 382.13 407.16 204.08 222.08 545.2 |
(2, 2, 0, 1, 1) | NaN | |
| 16 | 591.63 |  |
3.85% | 1 | -2 | 34.02 | dHex1Hex2HexNAc2Neu5Ac1 | -0.081845 | 382.13 | (0, 1, 0, 1, 0) | unreduced |  |
| 17 | 591.63 |  |
12.2% | 1 | -2 | 34.69 | Neu5Ac1Hex2HexNAc2dHex1 | -0.081845 | 407.16 | (2, 2, 0, 0, 1) | unreduced | |
| 18 | 620.13 |  |
45.25% | 3 | -2 | 34.26 | HexNAc3Hex2Neu5Ac1 | -0.092597 | 587.23 | (1, 0, 2, 0, 0) | unreduced |  |
| 19 | 621.25 | |
19.95% | 1 | -2 | 34.25 | HexNAc3Hex2Neu5Ac1 | 0.025130 | (1, 1, 2, 1, 0) | NaN | |
|
| 20 | 628.25 |  |
89.25% | 5 | -1 | 34.63 | HexNAc3 | -0.006033 | 290.08 424.14 |
(0, 0, 0, 1, 0) | NaN | |
| 21 | 664.25 |  |
1.46% | 4 | -2 | 34.65 | Neu5Ac2Hex2HexNAc2 | 0.024405 | 384.15 629.18 647.09 |
(4, 2, 3, 1, 0) | unreduced | |
| 22 | 665.25 |  |
2.82% | 2 | -1 | 29.90 | Hex1HexNAc2Sulphate1 | 0.078335 | 647.09 | (0, 0, 0, 0, 0) | unreduced | |
| 23 | 667.13 | |
1.58% | 1 | -1 | 33.28 | Hex1HexNAc2Sulphate1 | -0.061228 | (1, 0, 1, 0, 0) | NaN | ||
| 24 | 671.25 | |
1.26% | 28 | -1 | 33.17 | HexNAc3 | -0.013308 | 510.18 | (0, 1, 0, 0, 0) | Acetate | |
| 25 | 673.25 |  |
1.53% | 1 | -1 | 31.37 | Neu5Ac1Hex1HexNAc1 | 0.019129 | 655.22 | (0, 0, 1, 3, 0) | unreduced | |
| 26 | 675.25 |  |
88.8% | 104 | -1 | 26.95 | Hex1Neu5Ac1HexNAc1 | 0.004575 | 290.08 204.08 |
(4, 2, 0, 1, 2) | NaN | |
| 27 | 675.25 | |
98.61% | 229 | -1 | 33.63 | Neu5Ac1Hex1HexNAc1 | 0.004571 | 290.08 384.15 655.22 631.32 204.08 380.16 571.32 |
(0, 3, 1, 1, 0) | NaN | |
| 28 | 691.25 |  |
3.02% | 52 | -1 | 33.71 | Neu5Gc1Hex1HexNAc1 | 0.009674 | 290.08 673.23 |
(3, 2, 2, 0, 0) | NaN | |
| 29 | 706.25 | |
1.38% | 1 | -1 | 30.60 | HexNAc3 | 0.082349 | (0, 0, 0, 0, 0) | Br (ur) | ||
| 30 | 716.25 |  |
90.31% | 3 | -1 | 34.80 | HexNAc2Neu5Ac1 | -0.022033 | 290.08 407.16 425.17 |
(4, 4, 2, 2, 1) | NaN |  |
| 31 | 733.25 |  |
12.31% | 2 | -1 | 32.99 | dHex1Hex1HexNAc2 | -0.037333 | 290.08 673.23 670.28 688.32 |
(1, 1, 0, 1, 0) | NaN | |
| 32 | 749.25 |  |
2.88% | 1 | -1 | 34.91 | Hex2HexNAc2 | -0.032234 | 670.28 | (1, 1, 0, 1, 0) | NaN | |
| 33 | 755.25 |  |
94.37% | 49 | -1 | 28.95 | Hex1Neu5Ac1HexNAc1Sulphate1 | 0.047768 | (0, 0, 0, 1, 0) | NaN | ||
| 34 | 755.13 | |
49.89% | 2 | -1 | 32.13 | Hex1Neu5Ac1HexNAc1Sulphate1 | -0.077228 | (0, 0, 0, 1, 0) | NaN |  |
|
| 35 | 755.13 | |
94.13% | 25 | -1 | 33.13 | Hex1Neu5Ac1HexNAc1Sulphate1 | -0.077234 | (0, 0, 0, 2, 0) | NaN | ||
| 36 | 774.25 | |
1.4% | 1 | -1 | 31.67 | dHex1Hex1HexNAc2 | -0.030047 | 528.19 | (0, 1, 0, 0, 0) | Acetate (ur) | |
| 37 | 796.25 | |
9.29% | 3 | -1 | 32.37 | HexNAc2Neu5Ac1 | 0.051792 | (0, 0, 0, 0, 0) | Br |  |
|
| 38 | 796.25 | |
1.2% | 2 | -1 | 33.72 | HexNAc2Neu5Ac1 | 0.051790 | (0, 0, 0, 0, 1) | Br | ||
| 39 | 829.13 |  |
3.61% | 1 | -1 | 28.82 | Hex2HexNAc2 | -0.083405 | (0, 0, 0, 0, 0) | Br | ||
| 40 | 862.38 |  |
1.79% | 1 | -1 | 30.60 | dHex1Hex1Neu5Ac1HexNAc1 | 0.078953 | (0, 0, 0, 0, 0) | Acetate (ur) | ||
| 41 | 876.25 |  |
4.41% | 2 | -1 | 29.57 | Neu5Ac1Hex1HexNAc2 | -0.060269 | (0, 0, 0, 0, 0) | unreduced | ||
| 42 | 895.38 |  |
92.23% | 6 | -1 | 34.37 | dHex1Hex2HexNAc2 | 0.034871 | 366.14 384.15 510.18 835.4 |
(5, 1, 0, 0, 1) | NaN |  |
| 43 | 966.38 |  |
97.73% | 5 | -1 | 34.93 | Neu5Ac2Hex1HexNAc1 | 0.034172 | 290.08 655.22 673.23 |
(1, 1, 1, 3, 4) | NaN | |
| 44 | 982.25 |  |
1.7% | 1 | -1 | 34.85 | Neu5Gc1Hex1Neu5Ac1HexNAc1 | -0.085725 | 510.18 655.22 673.23 631.32 |
(2, 2, 0, 3, 2) | NaN | |
| 45 | 1009.50 | |
30.23% | 1 | -1 | 29.56 | Neu5Ac2Hex1HexNAc1 | 0.151889 | (0, 0, 0, 0, 0) | Acetate | ||
| 46 | 1040.38 |  |
1.15% | 3 | -1 | 32.63 | Neu5Ac1Hex2HexNAc2 | -0.002630 | (0, 0, 0, 0, 0) | NaN | ||
| 47 | 1169.38 | |
97.36% | 2 | -1 | 32.40 | Neu5Ac2HexNAc2Hex1 | -0.045234 | 587.23 655.22 |
(2, 4, 0, 5, 2) | NaN |