Mercurial > repos > recetox > matchms_fingerprint_similarity
annotate test-data/convert/ms_lima_output.msp @ 20:1ffbd537984f draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
| author | recetox |
|---|---|
| date | Thu, 14 Aug 2025 12:38:51 +0000 |
| parents | fe9f3cd0b8dd |
| children |
| rev | line source |
|---|---|
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1 NAME: Acephate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3 FORMULA: C4H10NO3PS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5 SMILES: COP(=O)(N=C(O)C)SC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
6 RETENTIONTIME: 1.232997 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
7 PRECURSORMZ: 184.0194 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
8 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
9 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
10 NUM PEAKS: 16 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
11 90.09368 1128.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
12 93.11512 1241.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
13 95.10279 1118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
14 101.31465 1152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
15 102.90688 1322.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
16 103.98039 1201.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
17 112.01607 12289.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
18 112.99994 38027.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
19 115.00399 1634.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
20 124.98121 922.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
21 128.97701 9208.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
22 132.57193 1350.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
23 135.84808 1428.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
24 142.99275 16419.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
25 147.94205 1750.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
26 173.5094 2353.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
27 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
28 NAME: Carbaryl |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
29 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
30 FORMULA: C12H11NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
31 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
32 SMILES: CN=C(Oc1cccc2c1cccc2)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
33 RETENTIONTIME: 5.259445 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
34 PRECURSORMZ: 202.0863 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
35 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
36 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
37 NUM PEAKS: 1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
38 145.06491 1326147.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
39 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
40 NAME: Dicrotophos |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
41 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
42 FORMULA: C8H16NO5P |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
43 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
44 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
45 RETENTIONTIME: 2.025499 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
46 PRECURSORMZ: 238.0844 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
47 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
48 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
49 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
50 112.074 102027.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
51 112.07591 9070987.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
52 127.01563 3230337.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
53 193.02605 7897744.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
54 238.08437 2973124.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
55 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
56 NAME: Dimethoate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
57 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
58 FORMULA: C5H12NO3PS2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
59 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
60 SMILES: CN=C(CSP(=S)(OC)OC)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
61 RETENTIONTIME: 2.866696 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
62 PRECURSORMZ: 230.0072 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
63 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
64 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
65 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
66 88.0219 548446.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
67 124.98233 183861.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
68 142.99275 722053.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
69 156.95422 80792.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
70 170.97 1426256.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
71 197.98123 240915.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
72 198.96501 5415933.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
73 230.00722 497851.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
74 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
75 NAME: Dimethomorph |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
76 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
77 FORMULA: C21H22NO4Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
78 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
79 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
80 RETENTIONTIME: 7.060486 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
81 PRECURSORMZ: 388.1316 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
82 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
83 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
84 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
85 114.05532 468862.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
86 125.01571 886745.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
87 138.99484 4138370.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
88 155.0705 425164.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
89 165.05519 15513399.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
90 165.06543 350695.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
91 195.08057 386226.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
92 215.0262 490061.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
93 223.07544 702025.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
94 227.02576 230514.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
95 229.04225 216308.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
96 235.07555 241142.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
97 238.09914 1323577.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
98 242.04929 2449236.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
99 243.02142 891584.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
100 257.03726 578874.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
101 258.04443 3232295.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
102 266.0943 358273.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
103 270.04492 608851.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
104 273.06772 3866006.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
105 286.03912 483547.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
106 301.06311 4060551.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
107 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
108 NAME: Methamidophos |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
109 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
110 FORMULA: C2H8NO2PS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
111 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
112 SMILES: COP(=O)(SC)N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
113 RETENTIONTIME: 1.153307 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
114 PRECURSORMZ: 142.0089 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
115 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
116 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
117 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
118 98.00042 37721.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
119 109.98272 71172.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
120 112.01607 2867923.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
121 127.99321 75837.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
122 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
123 NAME: Mevinphos |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
124 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
125 FORMULA: C7H13O6P |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
126 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
127 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
128 RETENTIONTIME: 2.876307 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
129 PRECURSORMZ: 225.0525 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
130 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
131 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
132 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
133 99.04416 295529.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
134 127.01563 1960973.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
135 193.02605 1150190.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
136 225.05209 101872.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
137 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
138 NAME: Omethoate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
139 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
140 FORMULA: C5H12NO4PS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
141 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
142 SMILES: CN=C(CSP(=O)(OC)OC)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
143 RETENTIONTIME: 1.33423 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
144 PRECURSORMZ: 214.0303 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
145 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
146 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
147 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
148 104.01654 86844.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
149 124.98233 194375.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
150 127.01563 4696021.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
151 128.97701 47970.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
152 142.99275 4310988.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
153 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
154 NAME: Temephos |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
155 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
156 FORMULA: C16H20O6P2S3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
157 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
158 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
159 RETENTIONTIME: 7.736881 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
160 PRECURSORMZ: 466.9978 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
161 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
162 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
163 NUM PEAKS: 44 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
164 124.98233 218400.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
165 125.00596 124192.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
166 127.01563 590561.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
167 139.02167 79978.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
168 139.05467 105470.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
169 140.95975 428071.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
170 142.99275 7482486.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
171 154.99849 619650.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
172 157.00861 365474.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
173 171.02641 502869.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
174 172.03448 151150.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
175 183.02695 176056.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
176 184.03453 206568.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
177 187.02121 240339.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
178 199.02151 245544.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
179 200.02902 385101.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
180 201.03729 198527.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
181 211.03268 88063.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
182 215.01689 538632.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
183 217.03214 259530.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
184 218.98798 87371.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
185 219.02972 94609.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
186 230.99336 108101.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
187 232.03233 244260.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
188 233.00958 88058.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
189 247.02538 224924.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
190 248.03291 127038.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
191 261.98486 132283.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
192 262.99268 185876.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
193 264.00052 186556.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
194 278.98856 208891.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
195 293.00336 81563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
196 293.99384 84250.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
197 294.96494 87413.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
198 296.99844 481380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
199 298.0065 151600.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
200 311.01453 119733.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
201 313.01282 181581.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
202 327.99893 299098.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
203 341.00787 2218540.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
204 342.01566 293721.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
205 356.03104 227870.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
206 357.03922 75786.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
207 387.9765 125383.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
208 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
209 NAME: Trichlorfon |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
210 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
211 FORMULA: C4H8O4Cl3P |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
212 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
213 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
214 RETENTIONTIME: 2.242985 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
215 PRECURSORMZ: 256.9308 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
216 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
217 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
218 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
219 93.01007 104589.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
220 97.00512 72293.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
221 112.99994 32292.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
222 127.01563 3150219.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
223 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
224 NAME: Vamidothion |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
225 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
226 FORMULA: C8H18NO4PS2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
227 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
228 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
229 RETENTIONTIME: 2.914602 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
230 PRECURSORMZ: 288.0491 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
231 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
232 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
233 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
234 118.03215 464396.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
235 146.06366 10321336.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
236 288.04907 1456244.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
237 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
238 NAME: Aldicarb sulfone |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
239 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
240 FORMULA: C7H14N2O4S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
241 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
242 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
243 RETENTIONTIME: 1.483623 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
244 PRECURSORMZ: 223.075 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
245 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
246 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
247 NUM PEAKS: 9 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
248 86.06018 763151.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
249 106.03234 330646.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
250 120.04782 16624.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
251 148.03964 11931.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
252 148.04301 1170924.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
253 166.05334 738329.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
254 208.9567 12192.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
255 223.06381 99297.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
256 223.07454 90546.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
257 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
258 NAME: Benfuracarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
259 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
260 FORMULA: C20H30N2O5S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
261 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
262 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
263 RETENTIONTIME: 7.163228 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
264 PRECURSORMZ: 411.1956 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
265 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
266 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
267 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
268 90.03748 30498.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
269 102.00096 69259.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
270 109.02874 31641.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
271 111.08049 29319.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
272 112.07591 44046.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
273 115.05431 43630.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
274 116.07085 30236.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
275 125.00558 53990.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
276 133.0649 58728.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
277 137.05998 23811.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
278 143.04921 51685.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
279 144.05734 107852.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
280 149.04198 61180.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
281 153.0369 175741.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
282 158.11797 70456.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
283 161.06012 99721.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
284 162.0676 971826.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
285 167.01654 45521.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
286 167.05246 131346.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
287 171.0114 23364.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
288 177.03709 172641.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
289 195.04765 2265269.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
290 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
291 NAME: Butoxycarboxim |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
292 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
293 FORMULA: C7H14N2O4S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
294 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
295 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
296 RETENTIONTIME: 1.483623 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
297 PRECURSORMZ: 223.075 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
298 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
299 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
300 NUM PEAKS: 9 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
301 86.06018 763151.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
302 106.03234 330646.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
303 120.04782 16624.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
304 148.03964 11931.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
305 148.04301 1170924.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
306 166.05334 738329.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
307 208.9567 12192.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
308 223.06381 99297.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
309 223.07454 90546.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
310 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
311 NAME: Furathiocarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
312 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
313 FORMULA: C18H26N2O5S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
314 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
315 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
316 RETENTIONTIME: 7.19165 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
317 PRECURSORMZ: 383.1642 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
318 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
319 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
320 NUM PEAKS: 49 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
321 87.02665 170322.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
322 90.03748 426298.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
323 91.05442 232061.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
324 95.04954 175219.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
325 97.01102 504855.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
326 105.0702 848188.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
327 107.04936 404555.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
328 107.08593 329012.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
329 109.02874 370826.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
330 109.0651 289619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
331 111.0808 200502.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
332 115.05464 651489.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
333 116.06246 367386.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
334 117.07032 300497.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
335 118.07793 135317.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
336 121.06524 216247.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
337 122.03665 593314.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
338 123.04434 862460.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
339 125.00596 4842440.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
340 131.04935 572523.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
341 133.0649 1461373.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
342 134.01871 277355.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
343 134.07285 254631.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
344 135.08093 991426.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
345 137.05998 186090.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
346 139.02167 356706.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
347 139.05775 475631.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
348 143.04967 427124.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
349 144.05734 1163702.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
350 145.0649 273080.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
351 146.07314 822073.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
352 147.04451 460929.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
353 147.08089 234097.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
354 149.00584 154496.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
355 149.04247 1446405.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
356 149.06004 3536863.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
357 153.00082 192002.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
358 153.0374 1282857.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
359 161.06012 1492726.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
360 162.0676 9461931.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
361 163.07562 216378.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
362 164.08348 6924294.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
363 165.09103 228313.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
364 167.01654 354658.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
365 167.05304 10929155.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
366 171.0114 128914.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
367 177.03709 3978125.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
368 180.02414 213051.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
369 195.04765 11849349.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
370 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
371 NAME: Methabenzthiazuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
372 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
373 FORMULA: C10H11N3OS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
374 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
375 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
376 RETENTIONTIME: 6.711947 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
377 PRECURSORMZ: 222.0702 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
378 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
379 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
380 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
381 92.0498 456372.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
382 109.01102 367319.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
383 123.01394 375280.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
384 124.02193 2568680.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
385 132.06825 123566.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
386 150.02492 9399192.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
387 163.03316 152108.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
388 165.04836 9598566.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
389 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
390 NAME: Tebuthiuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
391 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
392 FORMULA: C9H16N4OS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
393 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
394 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
395 RETENTIONTIME: 4.241355 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
396 PRECURSORMZ: 229.1121 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
397 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
398 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
399 NUM PEAKS: 9 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
400 88.0219 230604.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
401 89.01719 2030070.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
402 101.04233 435137.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
403 116.0279 20609154.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
404 141.04826 319289.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
405 142.04346 1851694.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
406 156.05936 1133851.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
407 157.06721 6762498.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
408 172.09081 12592908.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
409 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
410 NAME: Thidiazuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
411 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
412 FORMULA: C9H8N4OS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
413 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
414 SMILES: OC(=Nc1ccccc1)Nc1cnns1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
415 RETENTIONTIME: 4.909884 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
416 PRECURSORMZ: 221.0497 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
417 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
418 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
419 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
420 92.04957 154355.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
421 94.0652 188105.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
422 95.04929 172328.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
423 102.0123 2547264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
424 105.04477 127605.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
425 120.04464 76344.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
426 127.99126 615346.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
427 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
428 NAME: Ethiofencarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
429 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
430 FORMULA: C11H15NO2S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
431 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
432 SMILES: CCSCc1ccccc1OC(=NC)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
433 RETENTIONTIME: 5.074083 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
434 PRECURSORMZ: 226.09 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
435 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
436 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
437 NUM PEAKS: 6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
438 95.04929 42106.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
439 105.04477 32913.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
440 107.04936 243964.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
441 120.08101 4266.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
442 134.0966 5759.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
443 147.93529 2678.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
444 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
445 NAME: Methiocarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
446 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
447 FORMULA: C11H15NO2S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
448 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
449 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
450 RETENTIONTIME: 6.352629 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
451 PRECURSORMZ: 226.0899 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
452 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
453 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
454 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
455 121.06488 799606.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
456 122.07284 96691.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
457 169.06853 4882474.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
458 226.08951 145633.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
459 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
460 NAME: Carbofuran |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
461 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
462 FORMULA: C12H15NO3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
463 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
464 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
465 RETENTIONTIME: 4.14677 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
466 PRECURSORMZ: 222.1128 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
467 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
468 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
469 NUM PEAKS: 10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
470 91.05442 804154.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
471 95.04929 737907.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
472 105.03379 225770.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
473 105.04506 153330.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
474 111.04436 105844.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
475 119.04944 164758.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
476 119.0857 227890.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
477 123.04434 10121862.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
478 137.05997 448261.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
479 147.08089 104307.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
480 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
481 NAME: Chloroxuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
482 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
483 FORMULA: C15H15N2O2Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
484 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
485 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
486 RETENTIONTIME: 6.824893 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
487 PRECURSORMZ: 291.09 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
488 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
489 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
490 NUM PEAKS: 34 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
491 94.04169 27706.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
492 98.99973 58512.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
493 106.06546 243512.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
494 118.06519 562204.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
495 119.07315 45536.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
496 120.081 78773.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
497 126.99488 83528.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
498 128.06239 310868.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
499 129.01042 87060.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
500 139.00583 288886.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
501 145.0649 99810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
502 146.06033 24021.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
503 147.06796 35662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
504 149.01559 36207.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
505 152.00261 21619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
506 154.06534 101982.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
507 155.06065 198243.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
508 155.07309 108829.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
509 163.03091 1196885.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
510 163.08679 138657.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
511 164.09476 19883.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
512 168.05711 61850.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
513 173.50755 33783.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
514 175.03131 42262.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
515 182.05989 34322.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
516 183.06813 160230.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
517 190.04181 279261.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
518 191.02574 49125.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
519 211.06313 28451.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
520 218.03699 1977628.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
521 219.04449 20961.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
522 233.15379 75598.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
523 246.03224 40845.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
524 249.18484 96150.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
525 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
526 NAME: Chlortoluron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
527 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
528 FORMULA: C10H13N2OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
529 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
530 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
531 RETENTIONTIME: 5.193264 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
532 PRECURSORMZ: 213.0795 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
533 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
534 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
535 NUM PEAKS: 14 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
536 89.03883 57032.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
537 95.04929 125786.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
538 96.04461 17062.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
539 98.99973 31149.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
540 104.04956 355337.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
541 105.04477 72262.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
542 105.05748 49060.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
543 113.01541 282031.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
544 125.01533 380427.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
545 132.04463 44913.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
546 133.05254 86668.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
547 140.02612 1662428.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
548 153.02165 91587.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
549 168.02145 83345.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
550 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
551 NAME: Cycluron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
552 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
553 FORMULA: C11H22N2O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
554 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
555 SMILES: CN(C(=NC1CCCCCCC1)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
556 RETENTIONTIME: 5.00998 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
557 PRECURSORMZ: 199.1809 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
558 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
559 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
560 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
561 89.07108 1303776.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
562 111.11694 18709.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
563 147.92079 14411.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
564 147.93768 15209.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
565 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
566 NAME: Diethofencarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
567 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
568 FORMULA: C14H21NO4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
569 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
570 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
571 RETENTIONTIME: 6.124817 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
572 PRECURSORMZ: 268.1547 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
573 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
574 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
575 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
576 152.07103 98482.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
577 180.06563 117586.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
578 180.10194 441784.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
579 198.0762 507187.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
580 208.09682 172166.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
581 226.10776 6612320.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
582 268.15411 115526.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
583 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
584 NAME: Diflubenzuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
585 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
586 FORMULA: C14H9N2O2ClF2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
587 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
588 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
589 RETENTIONTIME: 6.959446 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
590 PRECURSORMZ: 311.0396 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
591 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
592 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
593 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
594 141.01498 340685.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
595 158.04167 9035608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
596 311.03952 2283440.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
597 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
598 NAME: Diuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
599 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
600 FORMULA: C9H10N2OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
601 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
602 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
603 RETENTIONTIME: 5.711479 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
604 PRECURSORMZ: 233.0248 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
605 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
606 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
607 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
608 123.99487 30141.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
609 125.00295 82231.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
610 132.96072 233186.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
611 151.03258 25890.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
612 152.99777 66942.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
613 159.97182 940217.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
614 172.96721 73012.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
615 187.96654 38425.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
616 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
617 NAME: Dioxacarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
618 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
619 FORMULA: C11H13NO4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
620 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
621 SMILES: CN=C(Oc1ccccc1C1OCCO1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
622 RETENTIONTIME: 2.808769 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
623 PRECURSORMZ: 224.092 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
624 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
625 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
626 NUM PEAKS: 6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
627 95.04929 26554.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
628 123.04434 805609.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
629 162.05486 264649.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
630 167.07042 1519113.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
631 208.95668 21966.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
632 224.12801 18664.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
633 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
634 NAME: Bendiocarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
635 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
636 FORMULA: C11H13NO4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
637 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
638 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
639 RETENTIONTIME: 4.036841 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
640 PRECURSORMZ: 224.092 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
641 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
642 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
643 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
644 109.02843 576717.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
645 167.07042 2075283.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
646 224.092 50305.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
647 224.12801 22894.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
648 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
649 NAME: Fenobucarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
650 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
651 FORMULA: C12H17NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
652 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
653 SMILES: CCC(c1ccccc1OC(=NC)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
654 RETENTIONTIME: 5.279047 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
655 PRECURSORMZ: 208.1339 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
656 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
657 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
658 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
659 95.04929 2304002.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
660 151.1118 339052.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
661 152.07103 1283617.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
662 208.13309 261671.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
663 208.15242 67196.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
664 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
665 NAME: Flufenoxuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
666 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
667 FORMULA: C21H11N2O3ClF6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
668 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
669 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
670 RETENTIONTIME: 7.258582 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
671 PRECURSORMZ: 489.044 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
672 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
673 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
674 NUM PEAKS: 9 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
675 140.03102 198040.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
676 141.01498 8731300.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
677 141.02489 125031.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
678 158.04167 5469943.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
679 306.03055 226666.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
680 326.76685 460767.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
681 328.76389 301405.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
682 407.68225 401379.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
683 409.68002 103253.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
684 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
685 NAME: Fluometuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
686 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
687 FORMULA: C10H11N2OF3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
688 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
689 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
690 RETENTIONTIME: 4.295248 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
691 PRECURSORMZ: 233.0903 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
692 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
693 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
694 NUM PEAKS: 14 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
695 133.02617 72647.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
696 140.03056 412576.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
697 141.02579 30382.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
698 145.02599 1001995.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
699 148.03093 43335.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
700 160.03375 16242.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
701 160.037 1435798.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
702 163.0365 19807.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
703 168.02554 576288.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
704 173.03194 272722.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
705 173.50755 34131.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
706 178.04784 113811.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
707 188.03226 109696.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
708 192.06305 82452.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
709 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
710 NAME: Forchlorfenuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
711 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
712 FORMULA: C12H10N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
713 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
714 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
715 RETENTIONTIME: 6.068144 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
716 PRECURSORMZ: 248.0593 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
717 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
718 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
719 NUM PEAKS: 6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
720 93.04498 1144138.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
721 94.06544 222850.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
722 111.05567 15214406.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
723 129.02182 20609304.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
724 137.03458 1954463.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
725 155.00107 2962225.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
726 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
727 NAME: 3-Hydroxycarbofuran |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
728 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
729 FORMULA: C12H15NO4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
730 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
731 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
732 RETENTIONTIME: 2.534817 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
733 PRECURSORMZ: 238.1075 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
734 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
735 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
736 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
737 135.08051 61121.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
738 163.07562 1270756.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
739 181.08611 3459316.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
740 207.06541 67306.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
741 208.95668 38515.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
742 220.09669 446913.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
743 238.10802 398788.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
744 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
745 NAME: Indoxacarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
746 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
747 FORMULA: C22H17N3O7ClF3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
748 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
749 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
750 RETENTIONTIME: 7.23968 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
751 PRECURSORMZ: 528.0795 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
752 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
753 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
754 NUM PEAKS: 38 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
755 104.04956 303700.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
756 127.04175 99545.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
757 128.06201 117126.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
758 132.04463 290691.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
759 134.0237 264912.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
760 137.0152 94534.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
761 142.06526 75186.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
762 149.01559 214826.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
763 150.0106 1405054.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
764 155.06065 232073.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
765 160.05058 254333.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
766 162.01057 1521152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
767 163.01862 86648.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
768 163.03091 132653.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
769 164.02652 208730.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
770 165.03412 90438.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
771 167.0258 357529.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
772 168.02145 1690027.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
773 174.99464 101678.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
774 177.01054 92638.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
775 177.03394 231314.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
776 179.02611 358184.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
777 180.02089 413839.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
778 182.03682 119810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
779 189.02151 643960.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
780 190.00526 1446936.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
781 190.04744 486518.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
782 194.03688 93119.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
783 195.02061 551503.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
784 203.01863 7362278.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
785 204.00897 308332.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
786 207.02065 269934.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
787 208.01628 221573.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
788 215.04312 81774.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
789 217.01668 489943.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
790 218.04218 536326.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
791 219.03232 457473.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
792 223.01553 87858.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
793 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
794 NAME: Iprovalicarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
795 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
796 FORMULA: C18H28N2O3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
797 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
798 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
799 RETENTIONTIME: 6.291288 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
800 PRECURSORMZ: 321.218 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
801 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
802 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
803 NUM PEAKS: 9 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
804 116.07085 2061421.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
805 117.10262 213026.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
806 119.0857 8088768.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
807 144.06569 976637.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
808 158.11795 349762.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
809 161.09248 110448.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
810 186.11298 1809182.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
811 203.13902 3619220.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
812 321.21719 658523.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
813 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
814 NAME: Isoproturon |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
815 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
816 FORMULA: C12H18N2O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
817 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
818 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
819 RETENTIONTIME: 4.953308 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
820 PRECURSORMZ: 207.1494 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
821 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
822 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
823 NUM PEAKS: 27 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
824 91.05442 804905.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
825 92.04957 254047.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
826 93.0575 33128.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
827 93.07003 116103.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
828 94.06519 63492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
829 95.04929 164116.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
830 103.05439 51947.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
831 104.0621 43995.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
832 105.04477 78368.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
833 105.06991 101627.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
834 106.06517 86652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
835 107.08415 19657.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
836 107.08563 575392.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
837 108.08108 26529.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
838 109.0651 34575.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
839 115.05431 109513.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
840 117.06998 312366.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
841 118.06519 123299.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
842 119.0606 36796.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
843 119.07315 606574.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
844 120.04464 242145.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
845 132.08089 72884.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
846 134.0966 1730390.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
847 137.09615 58215.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
848 147.0919 129941.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
849 162.09142 42617.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
850 165.10242 74899.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
851 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
852 NAME: Linuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
853 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
854 FORMULA: C9H10N2O2Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
855 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
856 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
857 RETENTIONTIME: 6.428301 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
858 PRECURSORMZ: 249.0202 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
859 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
860 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
861 NUM PEAKS: 17 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
862 123.99524 160993.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
863 125.00295 934482.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
864 126.01085 53171.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
865 127.0187 34132.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
866 132.96072 2098030.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
867 133.96875 42332.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
868 142.00574 58394.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
869 153.02165 907640.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
870 154.02942 31975.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
871 159.97182 1453641.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
872 160.97951 1564652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
873 165.02161 76894.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
874 167.0009 34764.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
875 173.98759 32777.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
876 181.0168 457538.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
877 182.02429 570846.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
878 216.99352 182540.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
879 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
880 NAME: Metobromuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
881 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
882 FORMULA: C9H11N2O2Br |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
883 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
884 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
885 RETENTIONTIME: 5.555997 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
886 PRECURSORMZ: 259.0081 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
887 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
888 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
889 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
890 90.03403 60649.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
891 91.04183 2389714.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
892 92.04957 214805.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
893 93.0575 47461.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
894 110.06014 105724.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
895 119.0606 1438162.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
896 120.06829 52547.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
897 131.06062 84354.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
898 142.94916 1281698.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
899 147.05553 745419.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
900 148.06332 717928.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
901 169.95995 3654354.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
902 170.96819 2866842.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
903 183.97557 70285.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
904 226.98169 352678.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
905 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
906 NAME: Monolinuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
907 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
908 FORMULA: C9H11N2O2Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
909 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
910 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
911 RETENTIONTIME: 5.086284 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
912 PRECURSORMZ: 215.0587 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
913 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
914 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
915 NUM PEAKS: 16 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
916 90.03403 245033.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
917 91.04183 266487.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
918 92.0498 149734.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
919 93.0575 65470.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
920 98.99973 5081895.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
921 100.00744 171810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
922 119.0606 1725493.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
923 120.06829 76212.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
924 126.01085 4292995.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
925 127.01831 4179362.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
926 131.06062 91755.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
927 140.02657 95768.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
928 141.02174 52283.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
929 147.05553 873918.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
930 148.06332 1071865.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
931 183.03224 448058.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
932 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
933 NAME: Fenoxycarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
934 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
935 FORMULA: C17H19NO4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
936 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
937 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
938 RETENTIONTIME: 7.007411 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
939 PRECURSORMZ: 302.1392 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
940 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
941 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
942 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
943 88.03963 3398675.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
944 116.07085 7870537.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
945 256.09756 3714539.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
946 302.13986 4154405.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
947 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
948 NAME: Fenuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
949 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
950 FORMULA: C9H12N2O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
951 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
952 SMILES: CN(C(=Nc1ccccc1)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
953 RETENTIONTIME: 2.603287 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
954 PRECURSORMZ: 165.1026 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
955 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
956 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
957 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
958 90.94795 13666.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
959 92.04957 465012.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
960 93.0575 10288.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
961 95.0478 10698.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
962 95.04929 620773.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
963 104.96333 7099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
964 105.04477 391134.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
965 120.04464 89335.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
966 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
967 NAME: Isoprocarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
968 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
969 FORMULA: C11H15NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
970 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
971 SMILES: CN=C(Oc1ccccc1C(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
972 RETENTIONTIME: 4.552796 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
973 PRECURSORMZ: 194.1181 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
974 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
975 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
976 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
977 95.04929 1741248.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
978 137.09615 1255669.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
979 152.07103 658146.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
980 194.11743 393850.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
981 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
982 NAME: Pyraclostrobin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
983 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
984 FORMULA: C19H18N3O4Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
985 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
986 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
987 RETENTIONTIME: 7.421628 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
988 PRECURSORMZ: 388.107 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
989 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
990 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
991 NUM PEAKS: 11 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
992 162.0554 983545.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
993 163.06332 1950324.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
994 164.07108 4818863.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
995 194.08186 23217608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
996 296.05423 282175.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
997 296.05969 5986147.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
998 324.05402 1024635.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
999 356.07611 701579.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1000 356.08151 2958382.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1001 357.08807 317478.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1002 388.10776 6476718.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1003 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1004 NAME: Siduron_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1005 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1006 FORMULA: C14H20N2O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1007 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1008 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1009 RETENTIONTIME: 5.922128 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1010 PRECURSORMZ: 233.1652 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1011 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1012 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1013 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1014 92.0498 933541.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1015 93.0575 170423.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1016 94.06544 14211722.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1017 95.04929 2073643.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1018 97.10134 599721.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1019 105.04506 1075144.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1020 120.04464 1602718.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1021 137.07117 1760320.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1022 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1023 NAME: Siduron_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1024 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1025 FORMULA: C14H20N2O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1026 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1027 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1028 RETENTIONTIME: 6.048454 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1029 PRECURSORMZ: 233.1654 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1030 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1031 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1032 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1033 92.04957 227079.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1034 93.0575 48287.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1035 94.06519 3308508.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1036 95.04929 491391.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1037 97.10134 147324.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1038 105.04477 331107.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1039 120.04464 414038.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1040 137.07117 494688.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1041 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1042 NAME: Thiobencarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1043 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1044 FORMULA: C12H16NOClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1045 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1046 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1047 RETENTIONTIME: 7.094566 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1048 PRECURSORMZ: 258.0717 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1049 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1050 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1051 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1052 89.03883 1114558.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1053 98.99973 585236.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1054 125.01533 28327212.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1055 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1056 NAME: Triflumuron |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1057 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1058 FORMULA: C15H10N2O3ClF3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1059 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1060 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1061 RETENTIONTIME: 6.978649 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1062 PRECURSORMZ: 359.0412 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1063 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1064 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1065 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1066 113.01541 658622.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1067 129.01042 138249.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1068 138.011 140957.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1069 138.99484 9851099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1070 139.00452 474854.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1071 156.02116 3353307.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1072 178.04784 200379.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1073 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1074 NAME: Propham |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1075 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1076 FORMULA: C10H13NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1077 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1078 SMILES: CC(OC(=Nc1ccccc1)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1079 RETENTIONTIME: 6.134321 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1080 PRECURSORMZ: 180.1022 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1081 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1082 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1083 NUM PEAKS: 13 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1084 91.05442 8291.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1085 93.0575 2806.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1086 95.04929 8647.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1087 96.04461 67785.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1088 97.02845 206258.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1089 105.0335 4841.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1090 105.04477 6538.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1091 106.02882 185730.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1092 109.02843 2611.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1093 117.0574 2236.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1094 124.03935 187312.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1095 134.0237 14609.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1096 152.0343 3135.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1097 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1098 NAME: Propoxur |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1099 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1100 FORMULA: C11H15NO3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1101 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1102 SMILES: CN=C(Oc1ccccc1OC(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1103 RETENTIONTIME: 3.894733 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1104 PRECURSORMZ: 210.1129 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1105 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1106 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1107 NUM PEAKS: 6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1108 93.03366 11976.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1109 111.04436 1112660.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1110 153.09126 254920.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1111 168.06589 785437.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1112 199.97662 26875.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1113 210.11256 38244.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1114 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1115 NAME: Neburon |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1116 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1117 FORMULA: C12H16N2OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1118 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1119 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1120 RETENTIONTIME: 6.834164 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1121 PRECURSORMZ: 275.0721 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1122 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1123 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1124 NUM PEAKS: 12 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1125 88.11217 614563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1126 114.09161 31817.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1127 123.99487 30163.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1128 125.00258 66386.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1129 127.01831 315476.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1130 132.96072 198326.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1131 152.99777 149347.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1132 159.97182 1502459.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1133 161.98734 127589.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1134 172.9666 45053.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1135 173.50816 20256.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1136 187.96652 106090.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1137 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1138 NAME: Pirimicarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1139 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1140 FORMULA: C11H18N4O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1141 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1142 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1143 RETENTIONTIME: 2.886323 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1144 PRECURSORMZ: 239.1508 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1145 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1146 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1147 NUM PEAKS: 16 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1148 85.07622 1062158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1149 94.05271 17085.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1150 109.07641 1234692.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1151 123.0557 18419.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1152 124.06345 155955.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1153 137.07117 726268.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1154 138.0789 659866.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1155 139.08681 37108.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1156 150.10287 446134.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1157 152.08211 433568.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1158 166.09756 38582.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1159 167.10577 250650.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1160 168.11327 14402.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1161 180.11363 53047.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1162 182.12914 1046026.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1163 195.16029 68565.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1164 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1165 NAME: Promecarb |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1166 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1167 FORMULA: C12H17NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1168 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1169 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1170 RETENTIONTIME: 5.65392 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1171 PRECURSORMZ: 208.1339 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1172 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1173 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1174 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1175 109.0651 1911986.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1176 151.1118 3833728.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1177 208.13309 173991.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1178 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1179 NAME: Ametryn |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1180 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1181 FORMULA: C9H17N5S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1182 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1183 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1184 RETENTIONTIME: 4.38309 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1185 PRECURSORMZ: 228.1282 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1186 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1187 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1188 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1189 85.05116 494786.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1190 91.03273 2410460.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1191 96.05421 57071.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1192 96.05572 4102907.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1193 102.03746 125646.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1194 110.04619 527391.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1195 113.08218 433234.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1196 116.0279 3479269.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1197 138.07761 1659836.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1198 140.09331 43027.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1199 144.05919 1428619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1200 158.04967 1355067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1201 184.06534 61690.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1202 186.08095 4152044.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1203 228.12772 94575.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1204 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1205 NAME: Azoxystrobin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1206 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1207 FORMULA: C22H17N3O5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1208 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1209 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1210 RETENTIONTIME: 6.9269 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1211 PRECURSORMZ: 404.1249 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1212 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1213 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1214 NUM PEAKS: 46 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1215 120.04499 298934.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1216 129.04543 475852.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1217 130.0406 263606.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1218 133.05293 386291.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1219 134.06076 1413032.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1220 141.04556 164042.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1221 143.06114 793237.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1222 145.02927 438571.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1223 145.0527 469026.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1224 155.06116 174099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1225 156.04523 1265874.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1226 169.04019 657911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1227 170.04799 171763.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1228 171.03239 360415.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1229 171.05582 571918.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1230 172.03992 1796369.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1231 173.04782 282353.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1232 177.05542 349400.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1233 182.04868 292236.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1234 182.0724 305597.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1235 183.05617 4029271.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1236 199.05089 723420.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1237 200.03506 1025293.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1238 201.04263 1807636.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1239 201.06636 510108.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1240 210.04311 1974682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1241 210.0668 342264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1242 211.05078 355209.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1243 216.06657 1168439.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1244 246.07988 182890.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1245 272.0834 1282380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1246 273.06769 795436.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1247 273.0907 1168355.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1248 274.07443 221912.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1249 275.08304 260482.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1250 287.08322 453884.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1251 288.06744 172169.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1252 300.07855 1244681.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1253 301.08551 3241347.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1254 312.07855 219216.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1255 315.10245 205186.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1256 316.10916 292099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1257 328.07382 3766201.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1258 329.08087 15964814.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1259 344.10461 2718360.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1260 372.10004 167044.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1261 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1262 NAME: Benalaxyl |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1263 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1264 FORMULA: C20H23NO3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1265 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1266 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1267 RETENTIONTIME: 7.079875 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1268 PRECURSORMZ: 326.1756 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1269 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1270 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1271 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1272 91.05441 11560916.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1273 105.0702 367839.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1274 106.06546 647312.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1275 120.081 385637.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1276 121.08883 11501126.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1277 122.09673 517871.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1278 133.08878 546024.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1279 148.11217 23207426.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1280 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1281 NAME: Boscalid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1282 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1283 FORMULA: C18H12N2OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1284 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1285 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1286 RETENTIONTIME: 6.811709 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1287 PRECURSORMZ: 343.0408 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1288 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1289 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1290 NUM PEAKS: 27 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1291 96.04461 588528.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1292 111.99506 131288.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1293 112.03961 562594.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1294 114.01087 183518.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1295 130.00558 256565.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1296 139.99011 1220289.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1297 152.06248 66998.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1298 216.08105 60699.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1299 227.07349 93814.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1300 228.08148 96430.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1301 229.08876 93365.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1302 230.03716 77307.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1303 238.04195 58994.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1304 242.08464 181011.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1305 243.09259 680474.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1306 244.09969 317520.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1307 253.07672 424600.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1308 254.08458 657164.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1309 264.05807 118437.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1310 270.07944 187992.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1311 271.08762 5868577.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1312 272.09424 5476461.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1313 279.0686 68522.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1314 289.05276 1245064.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1315 305.04871 107573.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1316 306.05643 72921.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1317 307.06335 2958245.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1318 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1319 NAME: Carbetamide |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1320 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1321 FORMULA: C12H16N2O3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1322 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1323 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1324 RETENTIONTIME: 3.923062 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1325 PRECURSORMZ: 237.1238 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1326 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1327 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1328 NUM PEAKS: 12 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1329 85.07622 86855.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1330 100.07591 86451.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1331 118.08654 1614784.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1332 120.04464 757563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1333 126.01047 99599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1334 138.05496 54640.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1335 144.06567 88684.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1336 164.0705 45687.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1337 192.0659 2143350.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1338 237.07993 102575.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1339 237.09068 314588.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1340 237.12401 187935.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1341 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1342 NAME: Carfentrazone ethyl |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1343 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1344 FORMULA: C15H14N3O3Cl2F3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1345 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1346 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1347 RETENTIONTIME: 6.898515 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1348 PRECURSORMZ: 412.045 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1349 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1350 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1351 NUM PEAKS: 75 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1352 87.03558 102938.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1353 92.03108 108928.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1354 140.99028 93612.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1355 168.00159 290200.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1356 168.98535 256214.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1357 169.00954 280404.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1358 169.99326 139258.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1359 176.0387 59605.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1360 176.96758 2472383.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1361 183.0123 267100.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1362 183.99632 81664.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1363 186.01216 91455.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1364 194.98845 136592.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1365 195.99637 326492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1366 197.00471 52605.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1367 201.9623 154634.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1368 203.97847 447264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1369 204.96245 1832179.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1370 206.02895 92544.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1371 207.03662 171674.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1372 209.02803 384802.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1373 209.99982 113563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1374 211.00719 472507.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1375 212.01517 66934.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1376 213.00288 312895.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1377 214.01096 51013.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1378 215.02534 55407.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1379 220.9915 95557.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1380 221.97609 58129.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1381 222.00006 181469.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1382 223.00748 74723.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1383 223.9912 1241221.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1384 226.03568 99992.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1385 227.98999 56867.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1386 228.9734 154659.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1387 228.99759 849754.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1388 229.9576 291454.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1389 230.96507 364210.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1390 231.97353 309882.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1391 232.98094 634253.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1392 233.00957 190835.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1393 233.99303 64478.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1394 236.01566 50291.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1395 239.00291 79639.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1396 240.99757 4112806.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1397 242.00581 1279056.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1398 246.98367 100821.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1399 248.98016 83634.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1400 248.9865 48588.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1401 249.9944 112801.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1402 251.02658 84213.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1403 252.03403 720952.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1404 256.96869 464576.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1405 257.95212 120792.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1406 258.96021 600062.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1407 261.00433 486923.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1408 268.00449 56951.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1409 268.99277 70677.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1410 270.00082 107703.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1411 270.98462 439596.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1412 274.97897 367619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1413 276.97476 4577284.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1414 280.02945 127558.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1415 282.0246 396042.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1416 284.96323 117220.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1417 288.01102 1894072.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1418 290.03122 319337.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1419 298.97946 85527.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1420 302.03137 2921622.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1421 303.0383 181158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1422 316.00662 372285.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1423 318.00153 484008.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1424 320.04153 58056.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1425 338.00775 410316.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1426 345.99677 2618042.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1427 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1428 NAME: Chlorantraniliprole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1429 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1430 FORMULA: C18H14N5O2BrCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1431 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1432 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1433 RETENTIONTIME: 6.589343 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1434 PRECURSORMZ: 481.9785 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1435 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1436 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1437 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1438 283.92297 5735542.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1439 450.93774 4907420.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1440 463.96796 71876.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1441 481.97949 1501231.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1442 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1443 NAME: Clofentezine |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1444 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1445 FORMULA: C14H8N4Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1446 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1447 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1448 RETENTIONTIME: 7.397017 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1449 PRECURSORMZ: 303.0207 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1450 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1451 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1452 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1453 92.0498 44376.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1454 102.03414 382179.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1455 120.04463 495630.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1456 130.04021 2783936.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1457 138.01057 2494447.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1458 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1459 NAME: Cyprodinil |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1460 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1461 FORMULA: C14H15N3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1462 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1463 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1464 RETENTIONTIME: 6.669806 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1465 PRECURSORMZ: 226.1346 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1466 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1467 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1468 NUM PEAKS: 68 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1469 89.03882 250501.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1470 91.05441 2917894.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1471 92.0498 1832571.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1472 92.06236 327913.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1473 93.0575 7935048.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1474 94.06544 551055.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1475 95.04928 1106686.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1476 104.04984 578815.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1477 105.04505 751939.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1478 106.06546 3348979.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1479 107.07314 366893.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1480 108.06842 996581.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1481 108.08108 5293585.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1482 109.0761 435067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1483 110.06014 373109.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1484 115.0543 340655.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1485 116.0497 1136768.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1486 117.0574 936588.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1487 118.05279 3491518.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1488 118.06519 1243941.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1489 119.06059 3591314.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1490 123.09197 364628.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1491 124.07606 563904.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1492 130.06528 192669.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1493 131.06062 1377516.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1494 132.06825 1932161.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1495 133.07642 3211678.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1496 134.06033 753709.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1497 142.06525 584454.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1498 143.06068 1778669.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1499 143.07307 279220.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1500 144.05594 191195.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1501 144.08099 2104332.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1502 145.07616 882365.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1503 149.07127 251299.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1504 156.06825 169085.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1505 157.0762 329957.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1506 158.0838 181590.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1507 159.09198 963940.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1508 165.06998 303199.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1509 167.06058 287846.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1510 167.07332 1087973.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1511 168.06824 523675.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1512 168.08109 896186.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1513 169.07619 575896.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1514 170.0843 204211.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1515 171.09184 238779.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1516 181.07629 410526.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1517 182.08427 540213.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1518 182.09682 243307.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1519 183.07944 619682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1520 183.09206 583441.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1521 184.08746 1461784.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1522 185.10789 904319.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1523 191.07323 180652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1524 193.07642 1237200.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1525 194.08405 2240403.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1526 196.08698 270421.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1527 197.09528 430359.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1528 198.10313 664506.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1529 199.11044 212040.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1530 207.0918 1191559.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1531 208.10004 666594.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1532 209.10754 1644491.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1533 210.10275 4134248.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1534 211.11086 699261.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1535 224.1181 912227.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1536 226.13422 16374867.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1537 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1538 NAME: Cyromazine_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1539 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1540 FORMULA: C6H10N6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1541 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1542 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1543 RETENTIONTIME: 0.7250975 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1544 PRECURSORMZ: 167.1043 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1545 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1546 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1547 NUM PEAKS: 9 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1548 85.05116 569181.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1549 108.05576 364390.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1550 110.0462 49797.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1551 125.08251 178192.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1552 127.07288 24861.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1553 139.07271 33973.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1554 150.0777 7345.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1555 151.07292 35146.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1556 167.10403 54669.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1557 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1558 NAME: Cyromazine_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1559 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1560 FORMULA: C6H10N6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1561 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1562 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1563 RETENTIONTIME: 1.057777 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1564 PRECURSORMZ: 167.1043 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1565 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1566 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1567 NUM PEAKS: 12 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1568 85.05095 323769.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1569 100.08693 5287.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1570 108.05576 223896.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1571 110.0462 30873.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1572 112.06189 4105.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1573 125.08213 95867.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1574 127.07288 11228.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1575 139.07271 22781.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1576 150.0777 3986.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1577 151.07292 16833.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1578 155.01868 3272.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1579 167.10403 33800.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1580 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1581 NAME: Dimoxystrobin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1582 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1583 FORMULA: C19H22N2O3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1584 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1585 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1586 RETENTIONTIME: 7.042906 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1587 PRECURSORMZ: 327.1716 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1588 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1589 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1590 NUM PEAKS: 25 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1591 89.03882 267042.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1592 91.05465 1177860.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1593 92.05786 587003.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1594 106.06546 63219.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1595 116.0497 4287725.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1596 117.0574 207058.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1597 118.06553 62777.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1598 121.06523 72575.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1599 121.08883 992075.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1600 122.09238 613096.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1601 134.06033 559976.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1602 135.08092 79495.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1603 148.07639 58182.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1604 148.11266 1671042.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1605 149.10986 53924.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1606 149.11572 1649040.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1607 178.0778 129475.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1608 180.08119 207313.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1609 193.10162 104706.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1610 194.09711 110382.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1611 195.10469 223024.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1612 221.09647 105352.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1613 222.09152 46935.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1614 222.10396 66419.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1615 223.09956 719508.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1616 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1617 NAME: Fenazaquin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1618 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1619 FORMULA: C20H22N2O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1620 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1621 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1622 RETENTIONTIME: 7.977267 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1623 PRECURSORMZ: 307.1813 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1624 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1625 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1626 NUM PEAKS: 14 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1627 91.05441 199112.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1628 103.05439 73599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1629 104.04984 64148.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1630 105.0702 917430.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1631 117.06997 181158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1632 119.0857 712865.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1633 121.10135 76811.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1634 130.02905 143777.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1635 131.08598 2116571.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1636 133.10155 485868.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1637 145.10149 85536.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1638 146.10915 4833104.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1639 147.05551 4215618.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1640 161.13255 3701806.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1641 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1642 NAME: Fenhexamid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1643 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1644 FORMULA: C14H17NO2Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1645 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1646 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1647 RETENTIONTIME: 6.679342 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1648 PRECURSORMZ: 302.0717 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1649 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1650 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1651 NUM PEAKS: 6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1652 95.01299 111399.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1653 97.10134 4001007.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1654 142.00574 470488.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1655 143.0134 1124724.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1656 177.98218 162637.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1657 302.0708 49250.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1658 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1659 NAME: Fenpyroximate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1660 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1661 FORMULA: C24H27N3O4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1662 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1663 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1664 RETENTIONTIME: 7.825895 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1665 PRECURSORMZ: 422.2081 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1666 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1667 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1668 NUM PEAKS: 90 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1669 91.04206 117996.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1670 91.05465 106024.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1671 92.0498 87696.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1672 93.05774 260654.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1673 94.04169 108699.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1674 95.04953 62385.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1675 95.06073 350683.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1676 96.06861 923552.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1677 104.04984 232471.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1678 106.06546 218843.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1679 107.02439 77423.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1680 107.04966 430579.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1681 109.04004 148437.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1682 110.0716 266167.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1683 111.05566 267693.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1684 112.06348 143921.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1685 113.07121 165810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1686 117.05774 475621.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1687 118.06553 207059.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1688 121.0638 98676.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1689 121.07632 211577.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1690 122.07175 1015735.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1691 123.05569 588803.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1692 124.05084 136544.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1693 129.05762 234973.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1694 130.06567 646047.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1695 131.06102 64470.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1696 131.07352 162979.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1697 132.04504 124496.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1698 132.06866 204911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1699 135.04469 1656891.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1700 136.05099 82782.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1701 137.05911 95506.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1702 138.06671 5569473.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1703 139.0507 103856.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1704 141.05769 86459.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1705 142.05298 63910.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1706 142.0657 196862.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1707 143.06068 233150.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1708 143.07355 214610.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1709 144.0448 925002.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1710 144.06847 64229.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1711 144.08099 258802.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1712 145.0527 116335.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1713 145.06537 86828.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1714 145.07661 796518.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1715 146.06033 143788.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1716 146.08401 227348.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1717 155.04976 327910.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1718 155.06065 279544.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1719 156.06877 75745.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1720 157.05295 67758.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1721 157.0614 631707.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1722 157.0762 440265.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1723 158.06033 63862.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1724 158.08434 1135306.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1725 159.06828 1092296.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1726 159.09198 191557.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1727 160.07613 68662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1728 169.07677 248853.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1729 170.06049 475510.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1730 170.0843 65958.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1731 171.05582 124587.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1732 171.09184 186652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1733 172.07626 63322.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1734 172.08717 90299.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1735 173.07166 613565.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1736 174.07939 186701.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1737 174.10281 124566.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1738 183.0555 60224.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1739 185.0714 282332.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1740 186.05576 83272.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1741 186.10275 837404.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1742 187.08711 307005.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1743 187.11115 179545.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1744 188.08208 68182.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1745 188.09454 56664.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1746 189.10245 172485.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1747 197.0715 161124.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1748 198.07919 265419.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1749 199.07426 148687.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1750 199.08707 368116.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1751 200.08215 638373.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1752 201.10309 239504.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1753 202.09793 790032.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1754 214.09836 4878472.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1755 215.10576 1548726.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1756 230.09335 285190.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1757 231.10078 772223.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1758 366.14682 271014.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1759 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1760 NAME: Flonicamid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1761 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1762 FORMULA: C9H6N3OF3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1763 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1764 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1765 RETENTIONTIME: 1.603478 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1766 PRECURSORMZ: 230.054 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1767 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1768 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1769 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1770 98.04052 1513015.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1771 101.01998 130358.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1772 126.03515 270418.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1773 128.0309 1130827.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1774 129.03873 894240.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1775 134.04785 187862.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1776 135.03584 106359.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1777 136.04333 85854.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1778 140.03102 72212.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1779 144.02579 576288.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1780 146.02148 1739781.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1781 147.02966 723489.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1782 148.03722 5717933.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1783 153.04604 178370.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1784 155.04199 750642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1785 156.02586 62411.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1786 164.03217 431199.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1787 174.01654 1374723.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1788 175.0481 152887.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1789 176.0318 1685318.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1790 183.0369 1014810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1791 203.04269 761411.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1792 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1793 NAME: Fluoxastrobin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1794 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1795 FORMULA: C21H16N4O5ClF |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1796 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1797 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1798 RETENTIONTIME: 7.061409 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1799 PRECURSORMZ: 459.0882 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1800 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1801 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1802 NUM PEAKS: 85 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1803 90.03426 262008.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1804 93.0339 81235.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1805 95.04953 126363.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1806 104.04984 132927.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1807 105.04505 96553.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1808 106.02911 119639.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1809 111.04436 132213.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1810 118.05279 109270.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1811 119.03689 143696.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1812 120.04464 501451.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1813 122.04026 150489.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1814 129.01041 330269.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1815 129.04503 292390.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1816 130.02905 326516.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1817 130.04021 649052.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1818 132.04463 118853.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1819 134.04034 93930.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1820 138.011 2207225.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1821 138.99483 184424.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1822 139.00627 992155.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1823 144.03229 102927.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1824 145.04005 956703.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1825 150.03526 1178492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1826 151.00616 106379.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1827 154.04019 85122.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1828 157.04028 88434.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1829 159.036 96008.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1830 160.02722 141264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1831 160.04352 103289.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1832 161.03488 323066.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1833 162.03548 140596.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1834 162.04268 203634.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1835 162.0554 114359.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1836 163.00633 194952.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1837 163.05046 168483.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1838 164.03441 768408.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1839 168.00159 464518.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1840 170.03549 190735.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1841 175.03069 390492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1842 176.0387 156295.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1843 178.02998 1064297.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1844 179.00104 397625.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1845 183.99632 171687.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1846 188.03847 7591765.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1847 188.05785 92062.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1848 189.04591 91704.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1849 190.04181 129380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1850 191.02574 180590.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1851 202.04166 121581.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1852 205.04123 347646.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1853 205.06093 241613.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1854 214.00674 231209.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1855 214.0412 97985.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1856 216.05721 78878.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1857 218.03612 98376.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1858 223.00748 102872.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1859 223.9912 115573.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1860 225.05933 90781.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1861 228.04449 112509.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1862 229.02827 136264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1863 230.03622 724472.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1864 240.04454 142077.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1865 241.05283 128789.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1866 244.05261 88750.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1867 246.0312 274116.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1868 251.06181 83031.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1869 252.06947 77596.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1870 255.03178 103007.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1871 257.04721 91609.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1872 266.01273 226670.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1873 274.06223 117152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1874 277.06509 115503.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1875 278.07285 221625.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1876 279.05734 137186.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1877 280.06467 243149.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1878 304.0531 127719.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1879 306.0679 3047910.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1880 313.04251 87383.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1881 315.03339 303129.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1882 318.06851 266951.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1883 331.0636 304000.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1884 340.02972 444209.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1885 342.04449 118004.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1886 367.03973 216560.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1887 383.03424 104628.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1888 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1889 NAME: Flutolanil |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1890 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1891 FORMULA: C17H16NO2F3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1892 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1893 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1894 RETENTIONTIME: 6.193638 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1895 PRECURSORMZ: 324.1214 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1896 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1897 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1898 NUM PEAKS: 12 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1899 111.04436 4020810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1900 121.03985 3392917.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1901 130.02905 2402830.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1902 145.02599 877135.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1903 166.06538 168609.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1904 173.02094 3306207.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1905 194.0601 203214.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1906 214.06641 383897.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1907 222.05511 217155.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1908 242.05533 161728.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1909 242.06139 15929322.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1910 262.06796 878870.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1911 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1912 NAME: Furalaxyl |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1913 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1914 FORMULA: C17H19NO4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1915 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1916 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1917 RETENTIONTIME: 6.193638 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1918 PRECURSORMZ: 302.1392 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1919 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1920 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1921 NUM PEAKS: 1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1922 95.01299 22120298.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1923 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1924 NAME: Imazalil |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1925 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1926 FORMULA: C14H14N2OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1927 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1928 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1929 RETENTIONTIME: 3.913752 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1930 PRECURSORMZ: 297.0566 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1931 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1932 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1933 NUM PEAKS: 17 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1934 102.04659 83349.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1935 109.0761 370634.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1936 122.99966 169161.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1937 129.07021 173674.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1938 137.01562 175055.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1939 138.02319 151710.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1940 141.0703 676682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1941 149.01559 103927.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1942 150.02344 201572.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1943 158.97626 8128112.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1944 164.03893 173925.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1945 172.99223 1736974.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1946 175.03131 122074.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1947 176.0387 901695.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1948 186.97179 139839.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1949 200.98682 142186.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1950 255.00883 411510.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1951 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1952 NAME: Imidacloprid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
1953 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1954 FORMULA: C9H10N5O2Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1955 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1956 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1957 RETENTIONTIME: 3.079668 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1958 PRECURSORMZ: 256.0602 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1959 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1960 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1961 NUM PEAKS: 36 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1962 99.05553 45726.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1963 105.04505 49039.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1964 106.06546 54345.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1965 107.06065 64812.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1966 113.00283 42520.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1967 119.04804 44604.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1968 119.06059 69901.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1969 120.05593 48869.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1970 126.01085 269914.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1971 127.01869 53555.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1972 128.02625 263416.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1973 131.06062 65155.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1974 132.05562 39478.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1975 133.06364 158210.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1976 133.076 126641.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1977 134.07159 138270.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1978 141.02173 133666.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1979 146.05891 66316.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1980 146.0717 317182.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1981 147.06651 418911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1982 148.08702 165957.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1983 158.07153 211685.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1984 159.06667 39062.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1985 159.07906 265140.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1986 166.01717 43422.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1987 167.03738 137027.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1988 173.08266 507123.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1989 174.09048 481291.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1990 175.09782 2784924.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1991 180.03256 49532.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1992 181.02791 160573.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1993 191.09306 100802.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1994 194.04849 73037.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1995 208.05171 91411.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1996 209.05724 1316587.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1997 209.05885 3531093.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
1998 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
1999 NAME: Mandipropamid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2000 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2001 FORMULA: C23H22NO4Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2002 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2003 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2004 RETENTIONTIME: 6.964275 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2005 PRECURSORMZ: 412.1314 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2006 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2007 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2008 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2009 204.10207 530532.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2010 328.11053 16472820.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2011 356.10495 7175862.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2012 412.04471 215694.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2013 412.13226 2828841.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2014 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2015 NAME: Mepanipyrim |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2016 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2017 FORMULA: C14H13N3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2018 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2019 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2020 RETENTIONTIME: 6.936112 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2021 PRECURSORMZ: 224.1185 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2022 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2023 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2024 NUM PEAKS: 102 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2025 89.03882 517274.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2026 90.03403 2492239.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2027 91.04182 279822.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2028 91.05441 689902.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2029 92.0498 1156467.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2030 93.0575 1581720.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2031 94.04169 907699.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2032 94.06544 4247548.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2033 95.04928 7648441.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2034 96.04461 836099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2035 104.04984 9863130.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2036 105.04505 4799141.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2037 105.05748 280682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2038 106.05285 481449.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2039 106.06546 21345988.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2040 107.06065 1636304.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2041 107.07314 792818.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2042 115.05464 3041902.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2043 116.0497 1214108.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2044 117.0574 623912.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2045 118.05279 352181.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2046 118.06553 2089902.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2047 119.06059 6016274.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2048 121.07632 4716914.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2049 122.06017 546355.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2050 124.07606 570495.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2051 128.04958 351035.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2052 128.06239 268794.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2053 129.04503 342815.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2054 129.05762 223642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2055 129.07021 809903.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2056 130.04021 505143.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2057 130.05293 226615.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2058 130.06528 631733.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2059 131.06062 6745162.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2060 132.06825 1922003.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2061 139.05466 759207.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2062 139.08679 888214.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2063 140.0497 2660486.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2064 141.05769 432867.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2065 142.06525 4535240.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2066 143.06068 6551342.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2067 143.07307 827696.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2068 146.06033 239932.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2069 146.0717 582762.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2070 147.07945 1981982.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2071 149.07127 472905.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2072 152.06248 907036.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2073 153.06992 747588.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2074 154.06532 634466.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2075 155.06065 477098.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2076 156.06825 343240.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2077 156.08081 938982.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2078 157.0762 689823.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2079 157.08888 215289.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2080 158.08434 241364.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2081 159.09198 967686.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2082 160.07613 1334605.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2083 165.05745 274138.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2084 166.06538 1659086.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2085 167.06058 783829.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2086 167.07332 1978108.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2087 168.06824 5290008.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2088 168.08109 220063.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2089 169.06438 286507.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2090 169.07619 592750.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2091 170.0968 225887.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2092 178.06569 490619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2093 179.06082 272597.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2094 179.07304 1573880.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2095 180.08119 4503916.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2096 181.07629 4276790.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2097 181.08871 558180.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2098 182.08427 8178091.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2099 182.09682 299282.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2100 183.07944 1118528.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2101 183.09206 3652070.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2102 184.08746 3084619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2103 184.09952 366883.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2104 185.0714 378043.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2105 190.06572 671329.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2106 191.06046 256444.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2107 191.07323 287427.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2108 192.06876 5238670.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2109 193.07642 340761.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2110 194.0717 335171.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2111 194.08405 455850.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2112 195.09225 1664615.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2113 196.0995 1003846.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2114 197.09528 319437.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2115 197.10789 734438.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2116 205.07669 7605397.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2117 206.08452 12079029.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2118 207.0798 627312.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2119 207.0918 5892684.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2120 208.08714 6327165.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2121 208.09923 895713.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2122 209.09537 7619410.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2123 221.09558 532629.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2124 222.10307 5281894.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2125 223.11121 2054946.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2126 224.119 13923746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2127 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2128 NAME: Dinotefuran |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2129 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2130 FORMULA: C7H14N4O3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2131 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2132 SMILES: CN=C(NN(=O)=O)NCC1COCC1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2133 RETENTIONTIME: 1.502809 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2134 PRECURSORMZ: 203.1141 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2135 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2136 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2137 NUM PEAKS: 13 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2138 87.07939 212770.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2139 100.0872 147065.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2140 101.09495 14292.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2141 112.08705 103076.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2142 113.09509 522233.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2143 114.10273 536607.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2144 127.11057 50518.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2145 128.11842 69200.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2146 129.08989 1106553.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2147 129.12611 128089.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2148 157.12112 345152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2149 173.11627 46987.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2150 203.11415 399504.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2151 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2152 NAME: Metaflumizone |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2153 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2154 FORMULA: C24H16N4O2F6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2155 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2156 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2157 RETENTIONTIME: 7.19479 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2158 PRECURSORMZ: 507.1251 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2159 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2160 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2161 NUM PEAKS: 33 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2162 89.03882 112603.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2163 92.0498 159120.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2164 93.0575 96261.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2165 110.06045 137716.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2166 116.0497 2188022.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2167 128.04958 82526.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2168 159.04192 72170.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2169 171.04201 111513.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2170 174.05289 67561.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2171 176.03242 127986.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2172 177.04025 145377.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2173 178.04784 4081576.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2174 190.065 44917.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2175 191.07323 105042.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2176 204.02695 55744.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2177 218.08452 1276107.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2178 219.09236 53088.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2179 220.05638 42611.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2180 221.05324 329863.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2181 233.05731 59799.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2182 238.06659 64784.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2183 240.06252 447032.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2184 245.07082 222043.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2185 247.06392 273902.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2186 247.06705 1414469.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2187 260.0687 348712.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2188 267.07318 2569566.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2189 273.06406 84541.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2190 273.07617 78440.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2191 286.07156 143270.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2192 287.07932 2154516.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2193 288.0871 575359.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2194 330.08609 207585.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2195 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2196 NAME: Metalaxyl |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2197 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2198 FORMULA: C15H21NO4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2199 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2200 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2201 RETENTIONTIME: 5.550616 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2202 PRECURSORMZ: 280.1547 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2203 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2204 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2205 NUM PEAKS: 24 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2206 91.05441 81742.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2207 105.06991 446715.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2208 117.0574 85397.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2209 118.06519 181419.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2210 119.0857 203031.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2211 120.081 86040.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2212 121.08883 168662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2213 130.06528 459915.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2214 131.0731 294735.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2215 132.08089 1629425.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2216 133.08878 1053467.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2217 134.09659 2186175.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2218 144.08099 390383.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2219 145.08881 2412390.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2220 146.09682 729220.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2221 147.10434 123350.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2222 148.11217 2255058.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2223 150.09151 223495.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2224 158.0966 105904.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2225 160.11201 8036024.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2226 162.12798 1800051.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2227 164.10716 139534.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2228 192.13879 614235.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2229 220.13348 136200.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2230 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2231 NAME: Myclobutanil |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2232 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2233 FORMULA: C15H17N4Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2234 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2235 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2236 RETENTIONTIME: 6.259462 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2237 PRECURSORMZ: 289.1221 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2238 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2239 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2240 NUM PEAKS: 18 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2241 89.03882 46919.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2242 98.99973 29039.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2243 115.05431 84807.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2244 116.06212 93918.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2245 125.01308 47666.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2246 125.01533 2894088.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2247 128.04958 45144.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2248 130.06528 66651.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2249 137.01562 42490.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2250 149.01559 47429.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2251 150.0106 90969.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2252 151.03107 531808.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2253 153.06992 32172.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2254 164.02652 222253.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2255 166.04185 38601.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2256 168.09337 31175.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2257 175.03131 41390.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2258 178.04208 93247.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2259 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2260 NAME: Oxadixyl |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2261 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2262 FORMULA: C14H18N2O4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2263 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2264 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2265 RETENTIONTIME: 4.402048 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2266 PRECURSORMZ: 279.1344 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2267 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2268 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2269 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2270 102.05517 448694.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2271 132.08089 139055.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2272 133.08878 111093.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2273 160.07613 49235.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2274 192.10234 94587.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2275 219.11325 4470994.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2276 279.13367 216370.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2277 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2278 NAME: Prochloraz |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2279 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2280 FORMULA: C15H16N3O2Cl3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2281 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2282 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2283 RETENTIONTIME: 7.089308 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2284 PRECURSORMZ: 376.0388 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2285 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2286 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2287 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2288 265.95453 2776909.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2289 308.00125 53942956.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2290 376.03964 3704219.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2291 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2292 NAME: Prometon_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2293 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2294 FORMULA: C10H19N5O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2295 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2296 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2297 RETENTIONTIME: 3.185351 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2298 PRECURSORMZ: 226.1667 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2299 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2300 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2301 NUM PEAKS: 16 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2302 85.05116 254026.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2303 85.07622 1248785.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2304 86.03511 7693232.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2305 96.05572 2045746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2306 97.03974 2776563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2307 99.06665 1175450.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2308 100.05066 9824308.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2309 110.04619 496522.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2310 110.0716 223643.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2311 114.06643 4195590.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2312 128.08185 3094754.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2313 138.07761 783556.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2314 142.07253 19868644.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2315 168.0881 278497.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2316 170.10394 12296676.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2317 184.11964 1858746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2318 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2319 NAME: Prometon_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2320 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2321 FORMULA: C10H19N5O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2322 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2323 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2324 RETENTIONTIME: 3.288845 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2325 PRECURSORMZ: 226.1663 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2326 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2327 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2328 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2329 85.05116 203704.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2330 85.07622 1795800.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2331 86.03511 4360152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2332 96.05572 3992152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2333 97.03974 3296917.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2334 99.06665 489124.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2335 100.05066 11922340.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2336 110.04619 311190.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2337 110.0716 143123.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2338 113.0825 152844.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2339 114.06643 5615716.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2340 125.0461 170765.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2341 127.09787 169642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2342 128.08185 4145137.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2343 129.0112 167032.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2344 138.07761 953215.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2345 142.07253 8482599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2346 153.07755 208846.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2347 168.0881 343548.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2348 170.10394 12923365.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2349 184.11964 137608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2350 226.16615 243943.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2351 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2352 NAME: Pymetrozine |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2353 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2354 FORMULA: C10H11N5O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2355 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2356 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2357 RETENTIONTIME: 1.373368 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2358 PRECURSORMZ: 218.1044 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2359 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2360 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2361 NUM PEAKS: 2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2362 96.04461 383408.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2363 105.04506 15166273.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2364 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2365 NAME: Pyracarbolid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2366 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2367 FORMULA: C13H15NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2368 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2369 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2370 RETENTIONTIME: 4.72542 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2371 PRECURSORMZ: 218.1182 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2372 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2373 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2374 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2375 92.04956 222486.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2376 95.04928 559755.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2377 97.02871 2882447.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2378 97.06489 514552.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2379 105.04477 279492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2380 107.04936 2653095.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2381 115.03907 949155.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2382 125.05998 14590636.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2383 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2384 NAME: Pyrimethanil |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2385 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2386 FORMULA: C12H13N3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2387 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2388 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2389 RETENTIONTIME: 5.598423 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2390 PRECURSORMZ: 200.1186 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2391 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2392 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2393 NUM PEAKS: 43 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2394 91.05441 269141.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2395 92.0498 1006183.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2396 93.0575 798806.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2397 95.04928 864623.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2398 105.04505 538940.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2399 107.06065 6806452.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2400 115.05464 651194.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2401 116.0497 189558.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2402 117.0574 297627.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2403 118.05279 470418.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2404 118.06519 941436.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2405 119.06059 1862863.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2406 125.07124 2658422.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2407 129.07021 373721.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2408 131.06062 510426.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2409 132.08089 163131.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2410 139.05466 180641.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2411 140.0497 332716.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2412 141.05769 348146.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2413 142.06525 1271766.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2414 143.06068 2584610.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2415 143.07307 643411.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2416 154.06532 150404.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2417 155.06065 150810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2418 156.06825 358067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2419 156.08081 843618.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2420 158.08434 235445.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2421 158.0966 250403.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2422 159.09198 1057014.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2423 166.06538 692025.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2424 167.07332 885398.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2425 168.06824 6869380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2426 173.10771 334158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2427 173.50755 193551.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2428 181.07629 2021052.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2429 182.08163 471666.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2430 182.08427 7602030.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2431 183.09206 8147444.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2432 184.08679 232595.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2433 185.09505 609372.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2434 198.10313 499158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2435 199.11044 154902.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2436 200.11862 13352280.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2437 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2438 NAME: Pyriproxyfen |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2439 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2440 FORMULA: C20H19NO3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2441 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2442 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2443 RETENTIONTIME: 7.483148 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2444 PRECURSORMZ: 322.1441 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2445 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2446 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2447 NUM PEAKS: 21 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2448 91.05465 1995486.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2449 95.04953 2794273.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2450 96.04461 57722984.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2451 105.04505 1487815.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2452 105.0702 2138528.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2453 115.05464 2166874.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2454 119.04944 13154060.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2455 128.06239 2789226.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2456 129.07021 18069414.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2457 133.06531 2250340.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2458 134.07285 5007071.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2459 141.07028 4802710.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2460 153.07043 578116.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2461 155.06065 601649.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2462 157.06509 3489445.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2463 170.07298 834102.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2464 181.06517 682957.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2465 185.05991 13867037.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2466 186.06801 602621.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2467 194.07315 653455.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2468 199.07576 804230.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2469 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2470 NAME: Mepronil |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2471 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2472 FORMULA: C17H19NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2473 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2474 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2475 RETENTIONTIME: 6.63015 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2476 PRECURSORMZ: 270.1492 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2477 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2478 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2479 NUM PEAKS: 8 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2480 91.05465 4818532.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2481 107.04936 268915.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2482 108.0449 232011.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2483 109.0651 1528311.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2484 111.04436 177960.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2485 119.04979 16405699.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2486 119.0592 353581.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2487 136.03949 166339.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2488 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2489 NAME: Spiroxamine_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2490 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2491 FORMULA: C18H35NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2492 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2493 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2494 RETENTIONTIME: 4.628222 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2495 PRECURSORMZ: 298.2747 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2496 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2497 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2498 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2499 100.11219 10585697.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2500 102.09142 415934.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2501 126.12786 286929.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2502 144.13857 10367585.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2503 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2504 NAME: Tebufenpyrad |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2505 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2506 FORMULA: C18H24N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2507 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2508 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2509 RETENTIONTIME: 7.223254 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2510 PRECURSORMZ: 334.1692 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2511 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2512 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2513 NUM PEAKS: 17 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2514 90.01088 682936.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2515 91.05441 694638.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2516 105.0702 2926113.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2517 107.08593 482744.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2518 117.02172 17275010.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2519 117.06997 1213127.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2520 119.0857 4335492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2521 130.02946 271510.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2522 131.08559 179894.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2523 132.09351 4494128.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2524 145.05318 15327344.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2525 145.10149 224176.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2526 147.11679 8812113.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2527 171.03239 1499108.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2528 188.05853 456215.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2529 200.05861 396435.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2530 334.16821 933979.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2531 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2532 NAME: Terbumeton_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2533 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2534 FORMULA: C10H19N5O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2535 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2536 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2537 RETENTIONTIME: 3.185351 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2538 PRECURSORMZ: 226.1667 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2539 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2540 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2541 NUM PEAKS: 16 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2542 85.05116 254026.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2543 85.07622 1248785.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2544 86.03511 7693232.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2545 96.05572 2045746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2546 97.03974 2776563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2547 99.06665 1175450.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2548 100.05066 9824308.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2549 110.04619 496522.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2550 110.0716 223643.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2551 114.06643 4195590.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2552 128.08185 3094754.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2553 138.07761 783556.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2554 142.07253 19868644.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2555 168.0881 278497.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2556 170.10394 12296676.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2557 184.11964 1858746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2558 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2559 NAME: Terbumeton_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2560 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2561 FORMULA: C10H19N5O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2562 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2563 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2564 RETENTIONTIME: 3.288845 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2565 PRECURSORMZ: 226.1663 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2566 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2567 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2568 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2569 85.05116 203704.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2570 85.07622 1795800.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2571 86.03511 4360152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2572 96.05572 3992152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2573 97.03974 3296917.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2574 99.06665 489124.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2575 100.05066 11922340.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2576 110.04619 311190.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2577 110.0716 143123.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2578 113.0825 152844.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2579 114.06643 5615716.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2580 125.0461 170765.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2581 127.09787 169642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2582 128.08185 4145137.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2583 129.0112 167032.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2584 138.07761 953215.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2585 142.07253 8482599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2586 153.07755 208846.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2587 168.0881 343548.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2588 170.10394 12923365.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2589 184.11964 137608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2590 226.16615 243943.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2591 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2592 NAME: Triadimefon |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2593 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2594 FORMULA: C14H16N3O2Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2595 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2596 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2597 RETENTIONTIME: 6.495691 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2598 PRECURSORMZ: 294.101 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2599 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2600 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2601 NUM PEAKS: 34 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2602 91.05441 220380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2603 93.03366 110759.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2604 94.04145 226678.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2605 95.04928 293143.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2606 98.99973 2161492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2607 103.03109 47635.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2608 105.04505 158971.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2609 107.04936 77343.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2610 109.0651 56624.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2611 110.03504 91263.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2612 110.99978 78358.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2613 111.04436 239293.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2614 113.0154 1133437.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2615 119.04944 129126.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2616 119.06059 60561.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2617 120.05734 170448.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2618 121.03985 123630.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2619 125.01533 88037.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2620 126.99488 4331208.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2621 127.03099 234800.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2622 129.01041 2984985.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2623 133.10155 53571.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2624 137.01562 52817.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2625 139.00583 1903109.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2626 141.0105 4051184.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2627 146.07265 75724.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2628 147.08089 154110.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2629 155.02592 1609516.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2630 159.02092 270169.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2631 161.09631 105167.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2632 173.50877 58953.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2633 175.07544 124355.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2634 190.09877 46793.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2635 197.073 124633.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2636 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2637 NAME: Trifloxystrobin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2638 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2639 FORMULA: C20H19N2O4F3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2640 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2641 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2642 RETENTIONTIME: 7.117416 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2643 PRECURSORMZ: 409.1378 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2644 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2645 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2646 NUM PEAKS: 20 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2647 89.03905 311273.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2648 91.05465 552137.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2649 105.07049 281496.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2650 116.05004 3644672.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2651 117.05774 1059431.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2652 118.06553 996646.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2653 119.04944 261371.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2654 130.06567 752094.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2655 131.07352 3968814.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2656 132.04504 549533.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2657 132.08128 1313192.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2658 134.06033 476020.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2659 145.02644 9201794.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2660 146.06033 1786913.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2661 147.06844 435652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2662 161.0475 625467.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2663 163.03706 449951.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2664 173.03255 3885334.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2665 186.05302 16153518.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2666 206.08214 362046.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2667 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2668 NAME: Zoxamide |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2669 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2670 FORMULA: C14H16Cl3NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2671 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2672 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2673 RETENTIONTIME: 7.042906 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2674 PRECURSORMZ: 336.0327 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2675 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2676 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2677 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2678 122.99966 189624.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2679 158.97681 2350836.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2680 160.99211 84080.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2681 176.98717 132424.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2682 186.97179 7551578.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2683 186.98138 1310863.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2684 203.99802 105210.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2685 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2686 NAME: Quinoxyfen |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2687 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2688 FORMULA: C15H8NOCl2F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2689 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2690 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2691 RETENTIONTIME: 7.693292 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2692 PRECURSORMZ: 308.0046 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2693 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2694 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2695 NUM PEAKS: 28 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2696 113.04024 951160.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2697 123.00003 519051.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2698 123.03591 2234640.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2699 133.05254 505534.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2700 150.01109 1173838.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2701 162.01112 4388227.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2702 168.02145 1536952.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2703 178.01723 957090.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2704 183.97221 586345.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2705 184.97952 1042789.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2706 196.98022 34758736.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2707 209.06372 991608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2708 210.0717 743797.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2709 212.97452 543051.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2710 213.98238 16892596.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2711 217.02182 350576.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2712 219.02536 368183.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2713 225.03487 908834.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2714 237.05934 2476225.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2715 238.06659 390133.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2716 244.03317 3467599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2717 245.04095 5069296.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2718 253.02917 653474.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2719 254.03786 417640.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2720 272.02798 14312807.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2721 280.00934 1380984.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2722 287.99789 1053238.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2723 308.00415 16622164.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2724 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2725 NAME: Rotenone |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2726 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2727 FORMULA: C23H22O6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2728 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2729 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2730 RETENTIONTIME: 7.674882 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2731 PRECURSORMZ: 395.1498 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2732 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2733 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2734 NUM PEAKS: 118 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2735 91.05441 20240.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2736 94.04169 8976.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2737 95.04953 15733.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2738 96.05724 5644.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2739 103.05439 9409.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2740 105.04505 12948.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2741 105.0702 18947.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2742 107.04936 14407.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2743 108.05726 28276.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2744 109.0651 27746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2745 115.05464 7748.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2746 118.04178 6690.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2747 119.04944 11358.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2748 119.0857 16350.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2749 121.06523 31422.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2750 122.03665 11422.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2751 123.04434 5563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2752 124.05232 66924.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2753 125.05998 10770.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2754 128.06239 12472.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2755 129.07021 21798.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2756 131.04935 9618.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2757 132.05725 6374.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2758 133.02864 9569.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2759 133.06488 59218.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2760 135.04427 48791.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2761 135.08092 12734.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2762 136.05228 31669.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2763 137.05997 22461.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2764 139.07579 190263.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2765 141.07028 6275.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2766 142.07797 14608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2767 143.08594 13615.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2768 144.05733 5067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2769 145.0649 8486.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2770 147.04451 61525.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2771 147.08089 94625.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2772 148.0522 39063.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2773 149.02341 19610.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2774 149.06003 21143.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2775 150.06783 16274.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2776 151.03905 10391.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2777 151.07541 203001.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2778 152.04688 7942.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2779 152.06248 13044.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2780 153.05467 9160.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2781 155.0705 50109.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2782 155.08604 5247.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2783 157.06509 11481.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2784 157.10156 7250.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2785 159.0446 58047.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2786 160.05222 12860.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2787 161.02338 80194.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2788 161.0601 108267.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2789 161.09631 10911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2790 162.0676 99660.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2791 163.03929 24087.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2792 163.07561 12092.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2793 164.04738 8000.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2794 165.05518 11042.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2795 165.06599 31937.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2796 165.09103 67666.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2797 167.03391 16070.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2798 167.07042 68033.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2799 167.08607 14650.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2800 169.06497 20549.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2801 170.07298 47466.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2802 171.0444 8000.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2803 171.08104 35499.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2804 173.06004 17137.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2805 174.06767 6932.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2806 175.03938 17059.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2807 175.07544 21766.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2808 176.04684 21189.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2809 177.05479 232262.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2810 178.05867 5911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2811 178.0625 25475.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2812 179.07047 162479.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2813 181.04948 12121.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2814 183.08076 4979.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2815 185.05991 48654.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2816 185.09641 26209.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2817 187.03905 10827.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2818 188.04747 5292.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2819 189.05499 13091.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2820 189.09126 53174.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2821 191.07039 460509.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2822 192.07661 134602.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2823 192.07805 420800.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2824 193.04977 5384.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2825 193.0865 52606.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2826 195.08057 343831.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2827 197.05963 10859.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2828 198.06796 244073.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2829 199.07576 11375.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2830 201.09085 5454.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2831 203.07065 271508.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2832 205.0499 11121.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2833 211.07547 11767.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2834 213.05545 8031.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2835 213.09134 496635.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2836 219.06538 18652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2837 220.07301 15899.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2838 223.07542 20667.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2839 226.06303 9493.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2840 229.08595 8069.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2841 241.08595 34858.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2842 309.07611 9652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2843 319.09708 7916.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2844 321.11215 19786.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2845 331.09756 10399.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2846 333.11328 6140.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2847 334.08463 6723.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2848 335.12769 6532.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2849 337.1073 11225.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2850 347.091 7782.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2851 349.10764 9303.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2852 377.13797 5836.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2853 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2854 NAME: Secbumeton_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2855 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2856 FORMULA: C10H19N5O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2857 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2858 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2859 RETENTIONTIME: 3.185351 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2860 PRECURSORMZ: 226.1667 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2861 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2862 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2863 NUM PEAKS: 16 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2864 85.05116 254026.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2865 85.07622 1248785.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2866 86.03511 7693232.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2867 96.05572 2045746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2868 97.03974 2776563.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2869 99.06665 1175450.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2870 100.05066 9824308.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2871 110.04619 496522.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2872 110.0716 223643.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2873 114.06643 4195590.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2874 128.08185 3094754.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2875 138.07761 783556.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2876 142.07253 19868644.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2877 168.0881 278497.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2878 170.10394 12296676.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2879 184.11964 1858746.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2880 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2881 NAME: Secbumeton_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2882 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2883 FORMULA: C10H19N5O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2884 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2885 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2886 RETENTIONTIME: 3.288845 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2887 PRECURSORMZ: 226.1663 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2888 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2889 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2890 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2891 85.05116 203704.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2892 85.07622 1795800.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2893 86.03511 4360152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2894 96.05572 3992152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2895 97.03974 3296917.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2896 99.06665 489124.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2897 100.05066 11922340.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2898 110.04619 311190.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2899 110.0716 143123.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2900 113.0825 152844.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2901 114.06643 5615716.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2902 125.0461 170765.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2903 127.09787 169642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2904 128.08185 4145137.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2905 129.0112 167032.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2906 138.07761 953215.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2907 142.07253 8482599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2908 153.07755 208846.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2909 168.0881 343548.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2910 170.10394 12923365.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2911 184.11964 137608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2912 226.16615 243943.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2913 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2914 NAME: Spiroxamine_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2915 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2916 FORMULA: C18H35NO2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2917 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2918 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2919 RETENTIONTIME: 4.508498 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2920 PRECURSORMZ: 298.2746 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2921 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2922 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2923 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2924 100.11219 3396827.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2925 102.09142 137060.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2926 126.12786 85740.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2927 144.13857 3215019.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2928 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2929 NAME: Acibenzolar-S-methyl |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2930 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2931 FORMULA: C8H6N2OS2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2932 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2933 SMILES: CSC(=O)c1cccc2c1snn2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2934 RETENTIONTIME: 7.209623 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2935 PRECURSORMZ: 210.9997 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2936 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2937 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2938 NUM PEAKS: 19 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2939 90.96726 85952.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2940 91.05441 657143.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2941 95.04928 118440.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2942 96.00319 401311.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2943 104.02592 176500.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2944 105.04505 89136.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2945 106.99528 418903.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2946 108.00302 780675.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2947 109.0107 470651.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2948 111.02646 108320.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2949 121.01091 958564.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2950 122.01855 285730.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2951 134.99037 663158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2952 135.99904 120240.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2953 136.00926 5947453.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2954 139.97499 2000969.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2955 152.98305 216362.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2956 167.97003 464522.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2957 210.99977 327401.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2958 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
2959 NAME: Bupirimate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
2960 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2961 FORMULA: C13H24N4O3S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2962 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2963 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2964 RETENTIONTIME: 6.076324 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2965 PRECURSORMZ: 317.1649 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2966 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2967 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2968 NUM PEAKS: 55 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2969 86.07153 235598.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2970 93.07003 108137.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2971 95.06072 255743.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2972 95.08585 244503.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2973 96.04461 1438629.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2974 96.08099 127976.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2975 97.03999 368735.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2976 98.06032 1406789.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2977 107.07314 137145.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2978 108.01175 7604676.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2979 109.0761 227922.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2980 110.06014 169356.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2981 110.0716 162792.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2982 110.09671 354193.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2983 120.081 147452.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2984 122.07138 411681.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2985 122.09673 123475.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2986 123.05569 195728.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2987 123.09197 115035.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2988 124.06344 181991.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2989 136.0872 149699.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2990 137.05867 120788.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2991 137.09485 160672.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2992 138.06628 1098460.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2993 138.09154 233604.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2994 138.10286 398553.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2995 139.07446 1057776.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2996 139.12334 148466.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2997 140.10709 5071826.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2998 148.08701 244501.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
2999 150.10286 2737236.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3000 151.07442 131788.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3001 151.11079 210989.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3002 151.12326 149447.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3003 152.08211 600122.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3004 164.08234 442472.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3005 165.08989 1444691.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3006 165.10242 2298446.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3007 166.09755 10809536.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3008 167.10577 1006139.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3009 179.12965 335810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3010 180.11362 538952.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3011 180.14995 435438.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3012 182.12912 1149384.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3013 191.11787 124435.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3014 192.14951 246681.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3015 193.13402 1395706.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3016 194.12903 1925937.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3017 208.14435 1874942.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3018 209.17653 127377.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3019 210.15997 6891096.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3020 224.17574 413548.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3021 237.20732 1204267.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3022 262.08615 349666.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3023 272.10626 143082.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3024 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3025 NAME: Buprofezin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3026 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3027 FORMULA: C16H23N3OS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3028 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3029 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3030 RETENTIONTIME: 7.028851 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3031 PRECURSORMZ: 306.1638 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3032 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3033 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3034 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3035 86.06017 3955916.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3036 95.04928 722739.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3037 102.03746 765607.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3038 102.99629 1020337.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3039 106.06516 49438552.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3040 145.04333 786651.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3041 208.05412 1036458.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3042 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3043 NAME: Carboxin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3044 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3045 FORMULA: C12H13NO2S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3046 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3047 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3048 RETENTIONTIME: 5.514598 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3049 PRECURSORMZ: 236.0745 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3050 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3051 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3052 NUM PEAKS: 21 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3053 86.99005 83162.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3054 89.00569 35962.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3055 92.0498 113299.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3056 93.0575 2928372.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3057 94.06519 52720.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3058 95.04928 67153.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3059 99.02643 59993.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3060 104.04956 151593.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3061 105.04476 45581.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3062 115.02152 31967.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3063 120.04463 57401.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3064 124.02155 960327.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3065 128.04956 63924.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3066 132.04463 580531.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3067 138.03711 35055.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3068 143.01614 2499380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3069 146.06033 163428.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3070 148.02174 69210.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3071 162.03714 126130.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3072 165.02444 140508.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3073 166.03207 97516.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3074 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3075 NAME: Clethodim_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3076 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3077 FORMULA: C17H26NO3ClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3078 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3079 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3080 RETENTIONTIME: 6.687163 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3081 PRECURSORMZ: 360.1401 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3082 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3083 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3084 NUM PEAKS: 93 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3085 89.0422 26517.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3086 91.05441 49957.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3087 92.04956 6055.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3088 93.0575 11783.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3089 93.07003 33788.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3090 94.06519 21009.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3091 95.04928 65958.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3092 95.0856 11343.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3093 96.04461 77264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3094 98.06032 83926.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3095 103.05439 27407.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3096 105.04505 6981.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3097 105.07019 30263.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3098 106.06516 86354.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3099 107.04936 34964.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3100 107.08563 8621.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3101 108.0446 28107.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3102 108.08108 167346.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3103 109.0651 32723.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3104 110.06014 31720.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3105 110.09671 12453.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3106 111.04435 12775.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3107 111.06791 6651.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3108 114.05498 7671.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3109 114.0916 11353.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3110 115.0543 6778.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3111 117.05739 8001.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3112 117.06997 20495.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3113 118.06519 20951.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3114 119.04944 18911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3115 119.06059 9053.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3116 119.0857 23128.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3117 120.04463 7579.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3118 120.081 8457.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3119 121.06487 56724.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3120 122.06016 65198.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3121 122.09673 13384.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3122 123.04433 7289.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3123 124.03934 5264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3124 124.07605 20748.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3125 127.02138 23658.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3126 128.06201 5671.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3127 129.07021 5839.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3128 131.0731 6698.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3129 131.08559 5362.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3130 132.08089 18560.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3131 133.06488 10377.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3132 133.10155 8105.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3133 134.06033 147188.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3134 134.09659 13221.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3135 135.08049 8346.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3136 136.03949 70010.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3137 136.07568 371565.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3138 136.11234 9112.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3139 137.05997 23108.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3140 138.05496 9422.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3141 138.09154 20890.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3142 144.08099 5145.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3143 145.0649 6292.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3144 146.06033 26112.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3145 146.09634 7672.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3146 147.04402 77322.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3147 147.08089 12959.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3148 148.0759 20412.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3149 149.04733 5916.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3150 149.06003 102646.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3151 150.05499 6525.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3152 150.09151 15556.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3153 150.12804 6161.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3154 152.07053 18217.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3155 158.04488 6800.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3156 160.07613 16467.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3157 160.11201 5212.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3158 161.0601 8950.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3159 161.09631 9597.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3160 162.0554 6952.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3161 162.0914 19731.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3162 163.06274 15231.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3163 164.07106 350022.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3164 164.10716 16374.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3165 166.08664 512799.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3166 166.12283 13211.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3167 167.09418 26398.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3168 173.50754 5344.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3169 178.08673 16500.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3170 178.12309 12987.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3171 180.08443 5978.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3172 180.10194 6844.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3173 190.1227 6425.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3174 192.10233 16067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3175 206.11787 6696.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3176 212.11047 16431.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3177 240.10542 8682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3178 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3179 NAME: Clethodim_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3180 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3181 FORMULA: C17H26NO3ClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3182 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3183 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3184 RETENTIONTIME: 7.277172 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3185 PRECURSORMZ: 360.1401 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3186 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3187 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3188 NUM PEAKS: 68 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3189 89.0422 98238.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3190 91.05464 171745.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3191 93.05774 38046.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3192 93.07027 136004.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3193 94.06543 101832.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3194 95.04953 227900.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3195 95.08585 40869.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3196 96.04461 221541.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3197 98.06032 529705.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3198 103.05467 131256.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3199 105.07019 127685.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3200 106.06545 53082.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3201 107.04936 136788.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3202 107.08593 34588.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3203 108.0446 65341.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3204 108.08108 867554.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3205 109.0651 107578.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3206 110.06044 125419.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3207 111.04435 54097.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3208 111.06822 33474.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3209 114.0916 70953.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3210 117.07031 92684.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3211 118.06553 57896.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3212 119.04944 77592.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3213 119.0857 101869.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3214 120.081 44118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3215 121.06523 314215.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3216 122.06016 283363.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3217 122.09673 58647.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3218 124.07605 110151.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3219 127.02138 108658.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3220 133.10155 43604.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3221 134.06033 82368.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3222 134.09659 80374.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3223 135.08092 42793.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3224 136.07613 1946515.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3225 136.11234 44348.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3226 137.05997 112159.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3227 138.05539 37327.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3228 138.09154 107538.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3229 146.06033 140672.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3230 146.09682 35123.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3231 147.04449 448482.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3232 147.06795 32058.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3233 147.08089 54066.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3234 148.0759 90038.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3235 149.06003 660024.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3236 150.09151 33706.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3237 152.07103 119001.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3238 161.0601 46725.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3239 161.09631 40686.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3240 162.09196 88271.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3241 163.06331 31458.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3242 164.07106 2144695.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3243 164.10716 97593.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3244 166.08664 3133889.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3245 166.12283 98337.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3246 167.09418 133413.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3247 177.07883 31343.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3248 178.12309 80524.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3249 179.09425 38320.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3250 180.10194 39682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3251 190.1227 42958.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3252 192.10233 115116.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3253 206.11787 45529.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3254 208.13387 37258.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3255 212.11047 103531.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3256 240.10542 87328.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3257 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3258 NAME: Clothianidin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3259 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3260 FORMULA: C6H8N5O2ClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3261 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3262 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3263 RETENTIONTIME: 2.767634 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3264 PRECURSORMZ: 250.0162 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3265 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3266 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3267 NUM PEAKS: 12 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3268 113.01702 68898.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3269 131.96729 1556136.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3270 146.97801 24619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3271 168.04659 701063.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3272 169.05435 2394222.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3273 172.98125 33776.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3274 174.9729 46060.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3275 203.01552 30320.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3276 204.02304 121736.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3277 206.01546 199604.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3278 220.01871 34828.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3279 250.01668 782407.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3280 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3281 NAME: Cyazofamid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3282 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3283 FORMULA: C13H13N4O2ClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3284 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3285 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3286 RETENTIONTIME: 6.824718 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3287 PRECURSORMZ: 325.0526 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3288 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3289 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3290 NUM PEAKS: 14 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3291 108.01175 7160721.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3292 216.03249 215458.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3293 217.0407 634975.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3294 218.0482 106134.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3295 225.11369 156877.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3296 226.12143 91884.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3297 233.06017 429313.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3298 251.07034 448093.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3299 251.10664 310661.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3300 261.09036 1553497.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3301 279.10236 522333.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3302 325.052 1817226.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3303 325.14325 121241.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3304 325.23611 85648.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3305 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3306 NAME: Ethiprole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3307 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3308 FORMULA: C13H9N4OCl2F3S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3309 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3310 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3311 RETENTIONTIME: 5.828761 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3312 PRECURSORMZ: 396.991 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3313 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3314 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3315 NUM PEAKS: 11 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3316 212.94865 522963.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3317 227.9595 466048.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3318 240.95441 720208.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3319 254.9706 13822754.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3320 263.97287 158454.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3321 271.93167 238242.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3322 288.95517 162603.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3323 288.96835 478467.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3324 315.97946 548987.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3325 323.93817 233169.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3326 350.94952 1933706.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3327 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3328 NAME: Ethofumesate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3329 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3330 FORMULA: C13H18O5S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3331 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3332 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3333 RETENTIONTIME: 6.01901 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3334 PRECURSORMZ: 287.0957 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3335 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3336 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3337 NUM PEAKS: 10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3338 121.06523 2086509.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3339 149.09618 158152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3340 161.0601 278315.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3341 162.0676 51729.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3342 163.07561 321436.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3343 179.07047 102226.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3344 241.05281 803837.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3345 259.06424 3450423.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3346 277.07498 105295.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3347 287.09497 1000737.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3348 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3349 NAME: Fenamidone |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3350 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3351 FORMULA: C17H17N3OS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3352 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3353 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3354 RETENTIONTIME: 6.626915 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3355 PRECURSORMZ: 312.1172 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3356 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3357 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3358 NUM PEAKS: 23 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3359 92.0498 32114948.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3360 103.05439 9639649.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3361 104.04984 654872.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3362 118.05279 339058.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3363 120.081 4707760.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3364 124.07605 564026.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3365 133.06364 333596.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3366 133.07642 2035568.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3367 134.07159 10042268.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3368 150.02492 4123380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3369 158.07153 1565433.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3370 161.07108 557286.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3371 165.04834 2679578.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3372 170.09679 350930.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3373 194.09637 1767185.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3374 195.09152 465030.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3375 206.08372 504328.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3376 207.06779 429040.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3377 211.12321 535099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3378 219.09235 850480.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3379 221.0947 1138537.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3380 236.11884 5452674.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3381 237.04855 688489.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3382 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3383 NAME: Fipronil |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3384 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3385 FORMULA: C12H4N4OCl2F6S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3386 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3387 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3388 RETENTIONTIME: 6.367518 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3389 PRECURSORMZ: 436.9474 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3390 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3391 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3392 NUM PEAKS: 44 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3393 85.96982 4313.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3394 113.00444 3712.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3395 113.98832 5133.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3396 139.99144 7362.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3397 212.94781 4882.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3398 221.00912 225249.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3399 227.95949 26131.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3400 228.96689 57334.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3401 229.97443 5477.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3402 238.95135 20431.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3403 239.95872 31698.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3404 240.95441 5173.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3405 246.00426 38514.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3406 246.98785 4361.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3407 249.00337 20177.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3408 252.98164 49955.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3409 253.96179 34002.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3410 254.96948 369569.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3411 255.97771 5120.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3412 256.92007 8581.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3413 257.96988 6310.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3414 258.00436 15884.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3415 262.96518 141114.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3416 263.94986 4319.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3417 264.95398 10810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3418 265.00839 13074.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3419 266.97012 5374.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3420 270.00439 13928.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3421 270.92358 71148.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3422 277.9621 52537.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3423 280.97632 110429.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3424 281.98138 13157.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3425 284.00772 9139.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3426 285.01489 32296.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3427 287.96118 3855.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3428 289.97687 181252.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3429 305.97165 38958.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3430 314.97189 30271.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3431 315.97946 17897.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3432 319.98468 18911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3433 332.98279 23894.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3434 341.94772 7327.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3435 350.94775 6206.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3436 367.95102 6446.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3437 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3438 NAME: Flufenacet |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3439 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3440 FORMULA: C14H13N3O2F4S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3441 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3442 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3443 RETENTIONTIME: 6.476889 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3444 PRECURSORMZ: 364.0744 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3445 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3446 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3447 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3448 124.05603 201655.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3449 152.0509 5487354.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3450 152.08713 528888.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3451 194.09782 19271964.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3452 364.07422 2107439.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3453 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3454 NAME: Hexythiazox |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3455 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3456 FORMULA: C17H21N2O2ClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3457 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3458 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3459 RETENTIONTIME: 7.46046 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3460 PRECURSORMZ: 353.1096 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3461 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3462 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3463 NUM PEAKS: 18 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3464 115.0543 1419536.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3465 116.06212 1728574.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3466 117.05739 141175.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3467 125.01533 77703.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3468 132.08089 464129.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3469 133.06488 142255.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3470 133.08878 1059309.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3471 140.04968 116606.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3472 141.05769 118308.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3473 143.06068 285902.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3474 151.03107 3098662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3475 153.03435 252766.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3476 159.06828 444319.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3477 168.05769 6763262.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3478 176.02615 779438.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3479 194.03688 1165217.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3480 210.01369 101590.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3481 228.02509 203533.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3482 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3483 NAME: Mefenacet |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3484 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3485 FORMULA: C16H14N2O2S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3486 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3487 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3488 RETENTIONTIME: 7.143147 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3489 PRECURSORMZ: 299.0857 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3490 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3491 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3492 NUM PEAKS: 10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3493 91.05441 4904942.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3494 93.07003 396728.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3495 95.04928 309109.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3496 103.05439 240325.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3497 105.05748 315163.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3498 118.06553 748880.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3499 120.081 20302168.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3500 136.02161 2145909.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3501 148.0759 2833957.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3502 152.01669 272045.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3503 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3504 NAME: Mesotrione |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3505 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3506 FORMULA: C14H13NO7S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3507 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3508 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3509 RETENTIONTIME: 4.438974 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3510 PRECURSORMZ: 340.0492 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3511 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3512 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3513 NUM PEAKS: 21 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3514 92.0498 20384.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3515 94.02896 22521.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3516 95.01298 42541.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3517 104.01339 1414098.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3518 107.0131 68271.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3519 108.02079 22960.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3520 111.04435 27776.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3521 119.01284 29585.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3522 122.02398 38301.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3523 136.03949 15704.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3524 154.97983 175640.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3525 166.0137 179306.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3526 170.00336 47194.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3527 182.0032 34021.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3528 214.06305 78325.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3529 216.00862 81842.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3530 227.99644 875193.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3531 260.02258 25724.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3532 275.03772 37760.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3533 293.04776 19676.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3534 294.05606 18376.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3535 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3536 NAME: Methoprotryne |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3537 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3538 FORMULA: C11H21N5OS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3539 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3540 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3541 RETENTIONTIME: 4.953537 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3542 PRECURSORMZ: 272.1545 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3543 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3544 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3545 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3546 91.03273 1224280.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3547 103.03277 469421.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3548 108.05575 1098439.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3549 116.0279 2387399.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3550 125.0825 7238442.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3551 150.07768 1073510.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3552 152.09319 544524.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3553 156.03424 386143.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3554 156.05936 523005.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3555 158.04967 579874.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3556 170.04977 30639952.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3557 198.08067 12326767.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3558 212.09639 2176296.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3559 230.10741 452827.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3560 240.1284 1276547.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3561 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3562 NAME: Metribuzin |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3563 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3564 FORMULA: C8H14N4OS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3565 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3566 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3567 RETENTIONTIME: 4.458099 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3568 PRECURSORMZ: 215.0965 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3569 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3570 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3571 NUM PEAKS: 62 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3572 85.08886 22454.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3573 87.00137 169483.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3574 88.00926 84542.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3575 89.01718 426359.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3576 95.06072 92527.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3577 96.04461 50118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3578 97.06514 96987.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3579 98.05901 20223.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3580 99.09205 39234.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3581 104.02791 100681.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3582 108.06841 101836.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3583 109.07641 56085.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3584 110.06014 53533.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3585 110.08431 26239.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3586 114.03733 55997.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3587 114.99636 118244.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3588 115.0202 36933.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3589 116.01549 91102.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3590 117.01186 22228.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3591 123.05569 75674.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3592 123.07951 19671.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3593 124.06344 40346.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3594 124.08718 18832.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3595 125.07124 54613.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3596 125.0825 115086.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3597 126.10277 28501.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3598 129.03598 19818.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3599 130.03105 252134.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3600 131.0276 22354.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3601 131.03888 1631897.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3602 139.03265 27241.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3603 139.09824 52072.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3604 140.04034 101100.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3605 141.03566 33429.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3606 141.04825 19469.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3607 143.06389 91872.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3608 144.03552 36694.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3609 145.05458 227341.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3610 147.91982 56049.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3611 147.93188 52360.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3612 147.93575 42677.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3613 147.94106 55028.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3614 153.07755 94895.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3615 154.04378 27710.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3616 155.05132 25496.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3617 155.06427 49916.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3618 156.05936 708006.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3619 157.04344 120558.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3620 157.05453 30768.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3621 168.02261 18988.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3622 170.07477 29338.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3623 171.05882 968992.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3624 171.07022 30976.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3625 171.08282 34546.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3626 172.07808 172693.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3627 173.50877 74710.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3628 182.03879 33707.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3629 183.04619 29308.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3630 184.05394 333698.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3631 186.08231 47791.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3632 187.10153 1851092.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3633 215.09644 112225.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3634 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3635 NAME: Prometryne |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3636 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3637 FORMULA: C10H19N5S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3638 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3639 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3640 RETENTIONTIME: 4.990861 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3641 PRECURSORMZ: 242.1439 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3642 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3643 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3644 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3645 85.05116 4457818.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3646 91.03273 8009682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3647 96.05572 6069758.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3648 102.03746 367626.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3649 110.04619 4165152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3650 110.0716 444450.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3651 113.0825 1093208.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3652 116.0279 11189147.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3653 138.07761 4951850.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3654 144.05917 3781341.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3655 158.04646 408855.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3656 158.04967 34215304.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3657 173.50693 425480.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3658 186.08095 16656961.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3659 200.09659 2036050.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3660 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3661 NAME: Pyridaben |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3662 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3663 FORMULA: C19H25N2OClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3664 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3665 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3666 RETENTIONTIME: 7.556859 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3667 PRECURSORMZ: 365.1459 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3668 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3669 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3670 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3671 147.11726 1746679.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3672 309.0834 39061400.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3673 365.14478 6893662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3674 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3675 NAME: Simetryn |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3676 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3677 FORMULA: C8H15N5S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3678 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3679 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3680 RETENTIONTIME: 3.75983 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3681 PRECURSORMZ: 214.1124 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3682 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3683 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3684 NUM PEAKS: 12 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3685 91.03273 299056.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3686 96.05597 10435853.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3687 102.03746 159989.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3688 113.0825 349517.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3689 116.0279 6039216.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3690 124.08718 4340512.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3691 138.07761 424357.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3692 144.05917 2698291.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3693 158.04967 123923.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3694 166.10905 576911.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3695 186.08095 411980.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3696 214.11266 506708.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3697 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3698 NAME: Sulfentrazone |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3699 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3700 FORMULA: C11H10N4O3Cl2F2S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3701 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3702 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3703 RETENTIONTIME: 4.825635 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3704 PRECURSORMZ: 386.99 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3705 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3706 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3707 NUM PEAKS: 48 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3708 92.03084 36986.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3709 109.9793 24541.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3710 111.99506 13105.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3711 127.99009 18850.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3712 136.99023 73690.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3713 139.00583 127950.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3714 145.95616 142592.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3715 146.00066 61013.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3716 146.96414 17631.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3717 149.04001 58665.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3718 155.00107 516575.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3719 157.95639 179021.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3720 163.96677 638082.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3721 172.96719 294246.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3722 173.50693 15383.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3723 173.95125 25670.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3724 173.97466 222766.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3725 175.96661 26415.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3726 178.01723 464585.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3727 180.03255 13838.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3728 182.01176 108423.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3729 186.98276 774653.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3730 190.97755 43534.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3731 198.94617 336099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3732 200.96233 30494.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3733 212.00275 22753.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3734 213.9933 128858.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3735 218.9523 26640.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3736 221.02235 12118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3737 222.03113 12834.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3738 223.03876 132014.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3739 226.96516 14865.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3740 232.00861 308335.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3741 245.96388 122236.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3742 246.97118 31675.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3743 256.99966 41655.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3744 258.00772 138182.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3745 271.01935 68960.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3746 272.02798 110904.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3747 273.035 1123625.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3748 274.04276 16257.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3749 279.98544 298347.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3750 286.99054 64325.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3751 287.99789 19349.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3752 289.03033 15241.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3753 306.99692 72556.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3754 308.00412 68794.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3755 336.99271 19232.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3756 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3757 NAME: Terbutryn |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3758 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3759 FORMULA: C10H19N5S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3760 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3761 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3762 RETENTIONTIME: 4.990861 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3763 PRECURSORMZ: 242.1439 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3764 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3765 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3766 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3767 85.05116 4457818.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3768 91.03273 8009682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3769 96.05572 6069758.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3770 102.03746 367626.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3771 110.04619 4165152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3772 110.0716 444450.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3773 113.0825 1093208.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3774 116.0279 11189147.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3775 138.07761 4951850.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3776 144.05917 3781341.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3777 158.04646 408855.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3778 158.04967 34215304.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3779 173.50693 425480.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3780 186.08095 16656961.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3781 200.09659 2036050.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3782 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3783 NAME: Thiabendazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3784 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3785 FORMULA: C10H7N3S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3786 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3787 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3788 RETENTIONTIME: 2.44406 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3789 PRECURSORMZ: 202.0437 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3790 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3791 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3792 NUM PEAKS: 7 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3793 92.0498 482307.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3794 131.06062 3699935.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3795 143.06068 408061.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3796 158.07153 301732.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3797 170.07179 139529.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3798 175.03255 9873992.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3799 202.04396 3731232.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3800 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3801 NAME: Thiacloprid |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3802 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3803 FORMULA: C10H9N4ClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3804 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3805 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3806 RETENTIONTIME: 4.159843 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3807 PRECURSORMZ: 253.0315 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3808 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3809 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3810 NUM PEAKS: 6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3811 90.03403 1177314.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3812 91.04182 256154.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3813 98.99973 1052050.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3814 108.0446 146293.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3815 126.01085 11655971.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3816 144.02113 633179.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3817 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3818 NAME: Thiamethoxam |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3819 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3820 FORMULA: C8H10N5O3ClS |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3821 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3822 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3823 RETENTIONTIME: 2.35524 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3824 PRECURSORMZ: 292.0273 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3825 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3826 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3827 NUM PEAKS: 10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3828 131.96729 856494.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3829 174.9729 61417.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3830 180.04681 65222.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3831 181.0547 129376.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3832 210.05699 499700.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3833 211.06477 3262623.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3834 245.02655 33196.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3835 246.0343 359117.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3836 248.02554 112237.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3837 292.02722 584625.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3838 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3839 NAME: Tricyclazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3840 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3841 FORMULA: C9H7N3S |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3842 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3843 SMILES: Cc1cccc2c1n1cnnc1s2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3844 RETENTIONTIME: 5.514598 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3845 PRECURSORMZ: 190.0439 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3846 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3847 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3848 NUM PEAKS: 10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3849 92.0498 1103195.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3850 109.01101 3220386.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3851 119.06059 619856.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3852 127.02138 192273.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3853 129.04501 178061.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3854 130.04021 316945.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3855 136.02161 16492967.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3856 137.01691 212259.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3857 163.03258 14491751.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3858 190.04391 4390148.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3859 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3860 NAME: Fenarimol |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3861 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3862 FORMULA: C17H12N2OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3863 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3864 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3865 RETENTIONTIME: 6.876775 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3866 PRECURSORMZ: 331.0412 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3867 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3868 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3869 NUM PEAKS: 60 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3870 129.01041 62692.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3871 138.99483 4713270.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3872 139.00581 348352.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3873 140.02657 87193.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3874 149.01559 101793.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3875 156.06877 160067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3876 157.07619 145321.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3877 160.97346 447898.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3878 161.97681 363570.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3879 164.0265 120667.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3880 165.07053 109460.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3881 178.07843 118150.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3882 183.0555 74353.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3883 184.06332 56066.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3884 185.07138 63091.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3885 189.07033 2498508.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3886 192.02161 92048.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3887 192.04518 47251.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3888 199.0313 150848.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3889 200.03886 96007.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3890 203.07297 92058.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3891 204.08092 678200.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3892 205.06487 253030.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3893 205.08929 197254.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3894 206.07339 64967.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3895 212.03918 81877.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3896 216.08105 187436.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3897 217.06558 157687.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3898 219.0323 135275.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3899 220.0406 48463.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3900 223.03162 1274143.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3901 224.03886 340107.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3902 225.04663 54849.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3903 231.0923 53552.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3904 232.07594 380360.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3905 232.09967 52199.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3906 232.99239 244669.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3907 233.08405 997290.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3908 235.00783 124586.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3909 238.04195 729158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3910 240.05751 690775.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3911 241.04176 517674.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3912 241.06586 115853.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3913 242.08463 143951.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3914 243.09258 198185.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3915 250.04214 378960.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3916 251.0031 434485.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3917 251.02657 76166.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3918 251.05006 585923.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3919 252.03401 1565574.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3920 259.00827 2379846.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3921 259.08661 47950.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3922 266.03717 318342.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3923 267.04504 216878.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3924 267.06848 215642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3925 268.05276 3869425.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3926 276.03445 91579.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3927 277.0527 143152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3928 278.06161 515869.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3929 279.06857 114232.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3930 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3931 NAME: Fenbuconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3932 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3933 FORMULA: C19H17N4Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3934 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3935 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3936 RETENTIONTIME: 7.045859 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3937 PRECURSORMZ: 337.1223 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3938 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3939 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3940 NUM PEAKS: 9 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3941 89.03882 491858.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3942 91.05441 1708709.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3943 103.05439 763259.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3944 125.01532 31583906.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3945 128.062 614101.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3946 129.07021 1018109.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3947 139.0309 716816.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3948 155.06064 335216.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3949 163.0309 736285.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3950 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3951 NAME: Fluquinconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3952 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3953 FORMULA: C16H8N5OCl2F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3954 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3955 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3956 RETENTIONTIME: 7.093534 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3957 PRECURSORMZ: 376.0173 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3958 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3959 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3960 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3961 108.02471 848273.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3962 123.99523 983397.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3963 126.03514 85852.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3964 158.97679 294325.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3965 163.03033 1264696.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3966 181.04097 120423.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3967 195.05714 105799.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3968 243.01224 134077.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3969 244.01985 783328.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3970 251.97818 94741.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3971 272.01474 3792436.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3972 278.98978 1325774.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3973 279.97287 100928.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3974 287.02576 171499.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3975 306.98392 7738432.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3976 313.02911 148350.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3977 314.03632 96754.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3978 324.99539 291864.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3979 331.97888 91552.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3980 339.01056 449848.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3981 349.00613 731296.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3982 349.98984 271485.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3983 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
3984 NAME: Flutriafol |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
3985 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3986 FORMULA: C16H13N3OF2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3987 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3988 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3989 RETENTIONTIME: 5.240544 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3990 PRECURSORMZ: 302.1111 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3991 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3992 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3993 NUM PEAKS: 11 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3994 109.04492 5549990.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3995 113.03991 603136.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3996 123.02199 197823.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3997 123.02419 14667272.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3998 123.03517 2231147.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
3999 137.03973 187845.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4000 165.06996 216662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4001 194.05283 196543.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4002 195.06081 577107.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4003 214.05884 311976.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4004 215.0668 353163.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4005 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4006 NAME: Fuberidazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4007 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4008 FORMULA: C11H8N2O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4009 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4010 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4011 RETENTIONTIME: 2.456748 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4012 PRECURSORMZ: 185.0715 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4013 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4014 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4015 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4016 92.0498 2714348.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4017 103.05439 924742.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4018 118.05279 1356359.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4019 119.06059 1561269.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4020 128.04956 416024.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4021 129.04501 934098.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4022 129.05762 1711080.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4023 130.06528 5627980.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4024 131.06062 2006719.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4025 142.05298 1703655.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4026 143.06068 769483.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4027 155.06064 2222038.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4028 156.06877 35950644.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4029 157.07619 39653584.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4030 185.0714 6790632.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4031 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4032 NAME: Cyproconazole_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4033 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4034 FORMULA: C15H18N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4035 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4036 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4037 RETENTIONTIME: 6.138374 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4038 PRECURSORMZ: 292.122 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4039 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4040 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4041 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4042 89.03882 111896.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4043 125.01532 6537308.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4044 138.99483 329090.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4045 139.00581 166501.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4046 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4047 NAME: Cyproconazole_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4048 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4049 FORMULA: C15H18N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4050 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4051 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4052 RETENTIONTIME: 6.36811 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4053 PRECURSORMZ: 292.1225 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4054 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4055 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4056 NUM PEAKS: 4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4057 89.03882 144933.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4058 125.01532 8553550.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4059 138.99483 403028.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4060 139.00581 198856.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4061 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4062 NAME: Diclobutrazol |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4063 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4064 FORMULA: C15H19N3OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4065 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4066 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4067 RETENTIONTIME: 6.830443 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4068 PRECURSORMZ: 328.0983 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4069 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4070 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4071 NUM PEAKS: 11 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4072 122.99965 485826.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4073 125.01532 529574.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4074 137.01562 496542.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4075 158.97626 45675696.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4076 164.03891 599051.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4077 172.9556 1689517.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4078 172.99223 1044544.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4079 174.97104 486149.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4080 186.97108 498843.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4081 190.96622 746907.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4082 199.00793 579087.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4083 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4084 NAME: Difenoconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4085 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4086 FORMULA: C19H17N3O3Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4087 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4088 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4089 RETENTIONTIME: 7.351549 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4090 PRECURSORMZ: 406.0727 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4091 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4092 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4093 NUM PEAKS: 13 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4094 129.07021 341601.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4095 139.00626 338485.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4096 141.01048 334473.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4097 152.06247 924840.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4098 153.07042 500230.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4099 181.06517 598188.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4100 187.03149 1315167.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4101 188.03915 3752594.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4102 215.02702 454036.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4103 216.03418 363614.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4104 223.00838 2665156.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4105 251.0031 32513990.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4106 264.98291 3756956.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4107 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4108 NAME: Diniconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4109 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4110 FORMULA: C15H17N3OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4111 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4112 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4113 RETENTIONTIME: 6.999194 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4114 PRECURSORMZ: 326.0832 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4115 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4116 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4117 NUM PEAKS: 52 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4118 87.0807 115189.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4119 110.0716 52760.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4120 123.00002 65949.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4121 136.00755 116731.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4122 137.01562 125799.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4123 141.07028 87788.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4124 143.08594 53581.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4125 145.0649 52799.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4126 148.08749 54447.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4127 150.02344 61653.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4128 153.07042 57255.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4129 154.07816 75541.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4130 158.97679 4013011.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4131 162.0233 223821.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4132 164.03891 43958.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4133 165.01022 141964.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4134 166.0183 79777.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4135 169.10155 324107.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4136 170.97658 348553.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4137 172.95621 929271.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4138 172.96719 160833.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4139 172.99223 196389.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4140 175.0313 83110.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4141 176.03931 389366.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4142 179.02609 125863.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4143 180.03384 98155.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4144 182.07175 55824.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4145 182.97643 126111.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4146 184.99236 46623.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4147 185.98766 43685.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4148 189.0215 81465.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4149 189.04662 463062.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4150 190.02985 105876.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4151 191.02502 124599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4152 193.04185 237565.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4153 196.99208 133380.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4154 203.03725 47288.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4155 203.06287 40626.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4156 204.07076 337511.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4157 205.01678 42726.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4158 207.0574 131489.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4159 209.9998 62865.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4160 216.03247 187324.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4161 217.0407 287524.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4162 224.01547 69804.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4163 230.04839 54464.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4164 234.04297 67828.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4165 240.0096 86885.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4166 252.00932 126391.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4167 264.0097 43206.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4168 270.01987 48934.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4169 278.02554 102202.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4170 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4171 NAME: Epoxiconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4172 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4173 FORMULA: C17H13N3OClF |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4174 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4175 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4176 RETENTIONTIME: 6.999194 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4177 PRECURSORMZ: 330.0806 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4178 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4179 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4180 NUM PEAKS: 12 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4181 91.05464 783917.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4182 101.03878 454726.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4183 113.01572 623551.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4184 113.04023 604178.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4185 119.04978 1591248.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4186 121.04307 362239.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4187 121.04521 27069946.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4188 123.02455 5942544.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4189 123.03517 2030362.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4190 129.04501 7068444.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4191 138.99483 468356.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4192 141.01048 1219612.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4193 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4194 NAME: Etaconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4195 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4196 FORMULA: C14H15N3O2Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4197 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4198 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4199 RETENTIONTIME: 6.802904 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4200 PRECURSORMZ: 328.0626 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4201 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4202 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4203 NUM PEAKS: 10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4204 122.99965 480348.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4205 125.01532 599928.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4206 137.01562 455760.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4207 158.97626 39434140.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4208 164.03891 610435.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4209 172.9556 1469728.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4210 172.99223 970218.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4211 174.97166 597883.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4212 190.96622 527039.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4213 199.00793 567443.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4214 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4215 NAME: Ethirimol |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4216 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4217 FORMULA: C11H19N3O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4218 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4219 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4220 RETENTIONTIME: 2.246086 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4221 PRECURSORMZ: 210.1608 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4222 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4223 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4224 NUM PEAKS: 32 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4225 93.07027 325229.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4226 95.06072 869968.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4227 95.08585 891568.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4228 96.0446 781962.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4229 97.03999 1008744.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4230 98.06031 16588468.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4231 105.07019 215544.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4232 107.07314 1858556.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4233 109.0761 345145.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4234 110.06044 242964.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4235 110.0716 341679.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4236 110.09671 170712.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4237 111.07922 353713.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4238 112.11221 261603.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4239 114.06642 269861.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4240 120.081 391118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4241 122.07138 761007.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4242 122.08405 230087.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4243 122.09672 693029.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4244 123.05569 456004.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4245 124.06344 347297.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4246 138.06627 3057256.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4247 139.07446 2046408.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4248 140.10709 14705233.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4249 150.10286 1256237.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4250 152.08211 570565.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4251 165.10242 2897067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4252 166.09755 407251.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4253 167.10577 1091732.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4254 182.12912 2661313.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4255 193.13402 1554662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4256 210.15997 2414378.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4257 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4258 NAME: Hexaconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4259 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4260 FORMULA: C14H17N3OCl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4261 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4262 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4263 RETENTIONTIME: 6.793731 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4264 PRECURSORMZ: 314.0833 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4265 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4266 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4267 NUM PEAKS: 16 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4268 115.05463 149487.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4269 123.00002 104704.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4270 125.0157 1580755.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4271 129.01041 156034.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4272 136.00755 162737.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4273 139.00626 458884.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4274 146.97656 554008.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4275 149.01559 424582.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4276 150.02344 1003022.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4277 153.01047 351412.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4278 158.97679 7629371.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4279 170.97658 545468.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4280 172.99223 112377.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4281 174.97166 740773.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4282 184.99236 690533.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4283 188.98734 151249.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4284 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4285 NAME: Ipconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4286 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4287 FORMULA: C18H24N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4288 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4289 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4290 RETENTIONTIME: 7.112235 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4291 PRECURSORMZ: 334.1694 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4292 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4293 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4294 NUM PEAKS: 18 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4295 89.03882 79221.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4296 95.08585 152078.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4297 109.10148 351087.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4298 115.05463 110112.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4299 116.06245 125067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4300 125.01532 7756546.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4301 128.06239 168573.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4302 130.078 83461.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4303 139.03134 219182.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4304 142.07797 176298.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4305 149.01559 120448.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4306 151.03107 544953.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4307 155.06064 99629.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4308 156.09335 164234.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4309 163.0309 672001.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4310 165.04663 173374.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4311 177.04655 269267.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4312 191.06258 291856.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4313 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4314 NAME: Metconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4315 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4316 FORMULA: C17H22N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4317 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4318 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4319 RETENTIONTIME: 7.017605 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4320 PRECURSORMZ: 320.1538 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4321 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4322 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4323 NUM PEAKS: 13 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4324 95.08585 468079.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4325 107.08563 155599.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4326 125.01532 7873925.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4327 128.06239 109318.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4328 139.0309 414801.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4329 141.07028 83342.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4330 142.07797 413140.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4331 151.03107 437268.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4332 156.09335 90865.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4333 163.0309 398692.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4334 165.04663 82686.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4335 177.04655 645875.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4336 191.06258 194319.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4337 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4338 NAME: Nuarimol |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4339 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4340 FORMULA: C17H12N2OClF |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4341 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4342 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4343 RETENTIONTIME: 6.452959 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4344 PRECURSORMZ: 315.0705 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4345 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4346 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4347 NUM PEAKS: 59 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4348 113.03991 15277.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4349 123.02419 689099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4350 123.03554 68936.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4351 128.04956 14564.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4352 129.01041 14843.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4353 133.0451 22041.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4354 138.99483 1332636.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4355 139.00581 94456.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4356 140.02657 19300.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4357 146.06032 14189.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4358 148.05606 39683.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4359 149.01559 14981.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4360 155.06064 19858.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4361 156.06824 55221.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4362 157.07619 36997.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4363 164.0265 18608.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4364 175.06673 21221.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4365 176.05058 19072.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4366 177.06996 49682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4367 183.0555 30209.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4368 183.06081 88118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4369 184.06332 19768.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4370 184.06868 59202.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4371 196.06854 97299.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4372 197.07671 61139.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4373 203.0621 35166.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4374 204.06998 19803.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4375 204.08092 49291.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4376 205.06487 29754.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4377 207.06059 882384.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4378 208.0686 634275.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4379 209.07669 25592.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4380 217.0218 165488.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4381 219.03754 41019.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4382 222.07198 384808.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4383 223.03162 30017.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4384 223.0799 43854.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4385 224.08748 416242.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4386 225.07111 247098.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4387 225.09467 22048.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4388 231.03761 14704.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4389 232.07594 99246.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4390 234.07179 197210.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4391 235.032 192527.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4392 235.05521 28642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4393 235.07939 264307.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4394 236.06332 486776.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4395 242.08463 14147.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4396 243.03766 1030291.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4397 250.06654 105369.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4398 251.07462 143926.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4399 251.0981 73184.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4400 252.08234 1413294.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4401 260.06421 35847.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4402 261.08243 111553.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4403 262.0907 121243.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4404 263.09796 32958.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4405 269.04013 16405.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4406 270.04846 16960.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4407 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4408 NAME: Paclobutrazol |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4409 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4410 FORMULA: C15H20N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4411 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4412 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4413 RETENTIONTIME: 6.358851 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4414 PRECURSORMZ: 294.1362 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4415 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4416 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4417 NUM PEAKS: 22 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4418 87.0807 394679.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4419 89.03882 144548.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4420 91.05441 100589.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4421 95.04928 72012.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4422 102.04659 60868.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4423 103.05439 512214.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4424 113.0154 191248.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4425 115.0543 61507.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4426 116.06211 61856.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4427 125.01532 6037114.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4428 126.01882 85997.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4429 127.01254 4019573.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4430 129.07021 226797.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4431 130.078 602958.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4432 137.01562 331896.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4433 139.0309 780894.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4434 140.99162 137268.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4435 141.00285 65567.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4436 141.01048 108664.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4437 151.03107 202825.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4438 165.04663 986782.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4439 173.50876 86407.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4440 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4441 NAME: Penconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4442 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4443 FORMULA: C13H15N3Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4444 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4445 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4446 RETENTIONTIME: 6.747501 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4447 PRECURSORMZ: 284.0724 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4448 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4449 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4450 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4451 102.04659 746383.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4452 122.99965 1405085.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4453 137.01562 2859486.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4454 158.97626 62049868.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4455 172.99223 3885430.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4456 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4457 NAME: Propiconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4458 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4459 FORMULA: C15H17N3O2Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4460 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4461 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4462 RETENTIONTIME: 6.999194 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4463 PRECURSORMZ: 342.0777 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4464 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4465 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4466 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4467 122.99965 303053.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4468 158.97626 24240670.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4469 172.9556 1323126.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4470 186.97108 391981.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4471 190.96622 431621.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4472 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4473 NAME: Tebuconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4474 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4475 FORMULA: C16H22N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4476 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4477 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4478 RETENTIONTIME: 6.933391 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4479 PRECURSORMZ: 308.1532 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4480 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4481 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4482 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4483 89.03882 78455.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4484 103.05439 150981.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4485 115.0543 806550.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4486 116.06211 1104744.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4487 125.01532 7312966.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4488 129.07021 192428.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4489 130.078 394675.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4490 133.06488 89665.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4491 137.01562 81241.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4492 139.0309 552019.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4493 143.06068 143813.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4494 144.09352 109186.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4495 151.03107 2225088.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4496 165.04663 474739.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4497 179.0621 93619.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4498 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4499 NAME: Tetraconazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4500 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4501 FORMULA: C13H11N3OCl2F4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4502 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4503 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4504 RETENTIONTIME: 6.434036 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4505 PRECURSORMZ: 372.0302 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4506 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4507 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4508 NUM PEAKS: 6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4509 115.05463 210733.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4510 149.01559 493803.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4511 150.02344 1143618.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4512 158.97679 15780315.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4513 176.96693 301907.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4514 184.99236 249943.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4515 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4516 NAME: Triflumizole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4517 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4518 FORMULA: C15H15N3OClF3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4519 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4520 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4521 RETENTIONTIME: 6.821252 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4522 PRECURSORMZ: 346.094 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4523 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4524 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4525 NUM PEAKS: 2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4526 278.05542 29552484.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4527 346.09351 955540.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4528 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4529 NAME: Triticonazole |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4530 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4531 FORMULA: C17H20N3OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4532 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4533 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4534 RETENTIONTIME: 6.793731 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4535 PRECURSORMZ: 318.1369 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4536 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4537 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4538 NUM PEAKS: 59 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4539 89.03882 57349.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4540 91.05464 43853.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4541 95.04953 68354.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4542 95.08585 78735.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4543 105.04505 52373.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4544 105.07019 44975.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4545 109.06509 75668.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4546 109.10148 51915.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4547 113.01572 53023.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4548 115.05463 68376.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4549 123.0806 45319.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4550 124.08866 67815.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4551 125.0157 4347652.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4552 127.01254 310325.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4553 128.06239 303332.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4554 130.078 46406.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4555 138.99483 44710.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4556 139.03134 105057.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4557 141.0033 76537.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4558 141.01048 71845.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4559 141.07028 162099.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4560 142.07797 64263.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4561 145.0649 84426.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4562 149.01559 164192.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4563 150.97079 108504.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4564 151.01263 78052.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4565 151.03107 81877.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4566 152.0202 168874.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4567 152.06247 59642.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4568 153.06992 138585.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4569 154.07816 168480.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4570 155.00728 52088.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4571 155.06064 174636.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4572 155.07307 63253.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4573 155.08603 105852.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4574 156.09389 497246.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4575 160.97346 52002.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4576 161.97681 59631.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4577 162.0233 93274.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4578 162.97058 1449389.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4579 163.0309 743940.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4580 165.04663 51233.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4581 165.06996 567265.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4582 166.07343 191274.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4583 167.0768 126513.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4584 167.08606 45824.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4585 174.97041 93433.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4586 175.0313 553302.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4587 176.03931 76155.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4588 177.04655 73758.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4589 178.96568 128779.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4590 181.10179 157033.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4591 185.07611 76498.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4592 188.98663 142622.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4593 189.04662 686868.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4594 189.05568 66741.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4595 190.04179 48399.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4596 191.06258 581232.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4597 196.12456 74697.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4598 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4599 NAME: Spinetoram L |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4600 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4601 FORMULA: C43H69NO10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4602 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4603 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4604 RETENTIONTIME: 6.970665 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4605 PRECURSORMZ: 760.5021 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4606 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4607 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4608 NUM PEAKS: 21 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4609 85.06505 76410.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4610 87.04429 159491.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4611 95.04928 101292.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4612 97.06514 990457.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4613 98.09655 3217928.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4614 99.04415 293676.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4615 99.08067 604833.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4616 101.06004 88798.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4617 111.04435 94328.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4618 115.0755 369305.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4619 124.11241 164399.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4620 125.05997 306356.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4621 127.07556 185334.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4622 142.12299 6861919.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4623 157.08623 113064.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4624 160.13321 150610.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4625 169.10155 133452.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4626 173.50752 93996.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4627 183.11732 117521.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4628 211.11166 121662.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4629 213.09132 89441.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4630 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4631 NAME: Emamectin benzoate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4632 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4633 FORMULA: C49H75NO13 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4634 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4635 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4636 RETENTIONTIME: 6.999389 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4637 PRECURSORMZ: 886.5328 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4638 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4639 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4640 NUM PEAKS: 11 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4641 95.04928 292923.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4642 98.06031 268499.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4643 108.08107 688810.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4644 109.10148 229513.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4645 114.0916 233366.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4646 119.08569 201386.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4647 123.11689 375128.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4648 126.09174 1876739.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4649 140.10709 213152.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4650 158.11794 18414448.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4651 173.50876 230972.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4652 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4653 NAME: Fenpropimorph |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4654 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4655 FORMULA: C20H33NO |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4656 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4657 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4658 RETENTIONTIME: 4.613603 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4659 PRECURSORMZ: 304.2642 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4660 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4661 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4662 NUM PEAKS: 14 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4663 91.05441 1025363.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4664 98.09655 5764430.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4665 102.09142 427096.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4666 105.0699 3838997.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4667 107.08563 608609.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4668 116.10709 2962134.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4669 117.06997 1187727.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4670 119.08569 5923314.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4671 130.1226 4460902.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4672 132.09351 5501752.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4673 145.10147 350602.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4674 147.11678 29169826.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4675 161.13254 881881.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4676 304.26379 2555976.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4677 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4678 NAME: Spirodiclofen |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4679 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4680 FORMULA: C21H24O4Cl2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4681 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4682 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4683 RETENTIONTIME: 7.279784 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4684 PRECURSORMZ: 411.1127 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4685 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4686 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4687 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4688 313.03357 548684.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4689 313.03952 12618725.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4690 411.11246 2380661.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4691 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4692 NAME: Spinosad |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4693 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4694 FORMULA: C41H65NO10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4695 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4696 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4697 RETENTIONTIME: 6.884336 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4698 PRECURSORMZ: 732.4695 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4699 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4700 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4701 NUM PEAKS: 24 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4702 85.06505 290872.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4703 95.08585 281431.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4704 97.06514 4107321.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4705 98.09655 11811636.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4706 99.04415 1980639.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4707 99.08067 1702591.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4708 101.05976 1777858.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4709 113.05991 355791.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4710 115.0755 428942.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4711 124.11241 549097.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4712 125.05997 1372437.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4713 129.09106 504378.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4714 142.12299 24420248.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4715 145.08598 799808.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4716 155.08551 1085827.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4717 157.08623 650576.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4718 160.13321 457492.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4719 169.10155 538427.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4720 173.50937 310025.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4721 183.08075 246373.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4722 197.09599 753984.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4723 199.07574 416158.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4724 201.0916 354498.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4725 225.09103 339682.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4726 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4727 NAME: Spirotetramat |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4728 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4729 FORMULA: C21H27NO5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4730 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4731 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4732 RETENTIONTIME: 6.637813 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4733 PRECURSORMZ: 374.1972 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4734 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4735 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4736 NUM PEAKS: 25 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4737 117.07031 3145654.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4738 119.08569 1788706.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4739 131.08598 559926.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4740 143.08594 1443391.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4741 145.06535 755443.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4742 145.10147 3741174.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4743 147.08087 660014.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4744 155.08603 1939864.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4745 157.10155 488130.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4746 160.11253 518572.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4747 169.10155 615151.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4748 173.06003 2045691.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4749 173.09608 1047769.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4750 182.10933 614118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4751 183.11732 922964.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4752 188.10699 1101991.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4753 192.09375 469162.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4754 197.13313 1231311.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4755 207.11739 667038.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4756 216.10236 45921764.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4757 225.12729 615992.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4758 244.13345 5845476.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4759 253.12317 483222.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4760 270.14972 5260680.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4761 302.17508 467268.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4762 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4763 NAME: Spinetoram J |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4764 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4765 FORMULA: C42H69NO10 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4766 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4767 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4768 RETENTIONTIME: 6.875065 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4769 PRECURSORMZ: 748.4996 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4770 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4771 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4772 NUM PEAKS: 19 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4773 87.04429 367892.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4774 95.04928 288081.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4775 97.06488 2777411.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4776 98.09655 8992013.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4777 99.04415 801171.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4778 99.08067 1598443.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4779 111.04435 203657.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4780 115.0755 975367.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4781 124.11241 446241.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4782 125.05997 894301.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4783 127.07556 507677.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4784 142.12299 18851726.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4785 157.08623 430463.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4786 157.10155 1058798.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4787 160.13321 524113.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4788 171.11707 230127.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4789 199.11194 246050.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4790 203.10715 581698.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4791 217.12222 236328.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4792 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4793 NAME: Hydramethylnon |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4794 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4795 FORMULA: C25H24N4F6 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4796 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4797 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4798 RETENTIONTIME: 6.67979 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4799 PRECURSORMZ: 495.1986 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4800 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4801 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4802 NUM PEAKS: 48 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4803 86.09703 592073.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4804 97.07668 1102254.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4805 102.04713 162761.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4806 109.07671 152336.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4807 111.09241 210434.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4808 112.08799 1438576.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4809 112.1001 1334338.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4810 113.10799 1043525.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4811 126.10352 2018271.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4812 127.11132 687935.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4813 128.1188 2868988.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4814 151.03604 3123530.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4815 153.11414 318101.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4816 159.04243 1900688.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4817 163.12367 266550.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4818 169.04726 264978.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4819 171.04259 9972201.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4820 178.04718 949330.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4821 183.04219 978938.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4822 196.0376 218268.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4823 198.05374 693364.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4824 209.05803 231723.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4825 213.06461 1076938.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4826 214.04874 274804.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4827 218.05339 138241.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4828 223.04858 173264.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4829 225.06474 1428863.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4830 238.05968 4320120.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4831 239.08025 155000.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4832 247.08057 319312.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4833 253.14586 318558.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4834 255.08643 272181.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4835 267.08603 1563035.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4836 270.13541 250539.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4837 281.12677 392614.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4838 295.14307 440522.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4839 298.08517 500719.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4840 298.15424 170519.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4841 299.09323 317366.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4842 307.14276 192450.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4843 323.14941 13337730.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4844 328.07541 186287.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4845 334.15344 701456.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4846 348.08228 404641.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4847 353.0658 262110.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4848 366.07346 193709.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4849 368.08932 5815862.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4850 495.20059 2433116.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4851 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4852 NAME: Aminocarb_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4853 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4854 FORMULA: C11H16N2O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4855 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4856 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4857 RETENTIONTIME: 0.8035756 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4858 PRECURSORMZ: 209.129 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4859 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4860 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4861 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4862 120.05733 176701.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4863 122.06016 1917070.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4864 136.07611 928093.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4865 137.08363 8823033.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4866 152.10725 186336.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4867 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4868 NAME: Aminocarb_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4869 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4870 FORMULA: C11H16N2O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4871 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4872 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4873 RETENTIONTIME: 1.13997 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4874 PRECURSORMZ: 209.129 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4875 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4876 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4877 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4878 120.05733 247123.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4879 122.06016 2666029.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4880 136.07611 1253139.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4881 137.08363 12201258.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4882 152.10725 242082.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4883 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4884 NAME: Propamocarb_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4885 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4886 FORMULA: C9H20N2O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4887 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4888 SMILES: CCCOC(=NCCCN(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4889 RETENTIONTIME: 0.7535679 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4890 PRECURSORMZ: 189.1603 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4891 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4892 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4893 NUM PEAKS: 2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4894 86.0966 201548.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4895 102.05516 5038638.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4896 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4897 NAME: Propamocarb_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4898 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4899 FORMULA: C9H20N2O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4900 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4901 SMILES: CCCOC(=NCCCN(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4902 RETENTIONTIME: 1.081971 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4903 PRECURSORMZ: 189.1603 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4904 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4905 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4906 NUM PEAKS: 2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4907 86.0966 107829.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4908 102.05516 2507023.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4909 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4910 NAME: Formetanate_1 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4911 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4912 FORMULA: C11H15N3O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4913 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4914 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4915 RETENTIONTIME: 0.7730471 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4916 PRECURSORMZ: 222.1239 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4917 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4918 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4919 NUM PEAKS: 13 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4920 93.03365 1796.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4921 107.04935 1981.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4922 111.04435 82262.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4923 118.04142 1927.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4924 120.04462 150907.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4925 121.03984 67610.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4926 122.06016 5909.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4927 122.75254 1678.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4928 150.98424 1930.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4929 165.1024 143887.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4930 173.50876 2616.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4931 200.05632 2056.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4932 208.52768 2170.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4933 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4934 NAME: Formetanate_2 |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4935 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4936 FORMULA: C11H15N3O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4937 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4938 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4939 RETENTIONTIME: 1.13043 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4940 PRECURSORMZ: 222.1239 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4941 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4942 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4943 NUM PEAKS: 15 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4944 91.05441 6330.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4945 93.03365 27201.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4946 107.04935 4024.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4947 111.04435 131558.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4948 115.05429 3711.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4949 117.06996 5571.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4950 118.04177 4476.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4951 120.04462 274740.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4952 121.03984 113412.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4953 122.06016 7843.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4954 124.07605 4049.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4955 135.04427 4178.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4956 145.06488 3067.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4957 164.95049 3848.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4958 165.1024 263802.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4959 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4960 NAME: Mexacarbate |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4961 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4962 FORMULA: C12H18N2O2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4963 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4964 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4965 RETENTIONTIME: 1.682191 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4966 PRECURSORMZ: 223.1443 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4967 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4968 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4969 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4970 134.07283 2632951.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4971 136.07611 26036728.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4972 150.092 1572118.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4973 151.09932 54847764.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4974 166.12282 1541928.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4975 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4976 NAME: Monceren |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4977 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4978 FORMULA: C19H21N2OCl |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4979 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4980 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4981 RETENTIONTIME: 7.14553 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4982 PRECURSORMZ: 329.1426 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4983 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4984 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4985 NUM PEAKS: 5 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4986 89.03881 550831.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4987 94.06543 635265.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4988 106.06545 446416.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4989 125.01307 512150.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4990 125.01532 37442116.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4991 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
4992 NAME: Desmedipham |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
4993 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4994 FORMULA: C16H16N2O4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4995 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4996 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4997 RETENTIONTIME: 6.430396 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4998 PRECURSORMZ: 301.1192 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
4999 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5000 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5001 NUM PEAKS: 3 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5002 136.03947 1773399.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5003 154.04993 1002798.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5004 182.08162 6480130.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5005 |
|
19
fe9f3cd0b8dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents:
1
diff
changeset
|
5006 NAME: Phenmedipham |
|
20
1ffbd537984f
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents:
19
diff
changeset
|
5007 IONMODE: positive |
|
1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5008 FORMULA: C16H16N2O4 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5009 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5010 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5011 RETENTIONTIME: 6.570995 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5012 PRECURSORMZ: 301.1185 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5013 PRECURSORTYPE: [M+H]+ |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5014 INSTRUMENTTYPE: LC-ESI-Orbitrap |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5015 NUM PEAKS: 2 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5016 136.03947 2596929.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5017 168.06587 7038054.0 |
|
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
5018 |