Mercurial > repos > recetox > msmetaenhancer
annotate test-data/sample_out.msp @ 2:4ae5b466a805 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
author | recetox |
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date | Tue, 15 Feb 2022 12:26:04 +0000 |
parents | 053ce79ed564 |
children | b48c57453a25 |
rev | line source |
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0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
1 NAME: Hydrogen |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
2 FORMULA: H2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
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changeset
|
3 MW: 2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
4 CASNO: 1333-74-0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
5 ID: 1 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
6 COMMENT: NIST MS# 245692, Seq# M1 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
7 CANONICAL_SMILES: [HH] |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
8 INCHI: InChI=1S/H2/h1H |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
9 INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
10 ISOMERIC_SMILES: [HH] |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
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changeset
|
11 IUPAC_NAME: molecular hydrogen |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
12 SMILES: [H][H] |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
13 NUM PEAKS: 2 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
14 1.0 20.98 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
15 2.0 999.0 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
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changeset
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16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
17 NAME: Deuterium |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
18 FORMULA: D2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
19 MW: 4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
20 CASNO: 7782-39-0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
21 ID: 2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
22 COMMENT: NIST MS# 61316, Seq# M2 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
23 CANONICAL_SMILES: [HH] |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
24 INCHI: InChI=1S/H2/h1H/i1+1D |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
25 INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
26 ISOMERIC_SMILES: [2H][2H] |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
27 SMILES: [2H][2H] |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
28 NUM PEAKS: 2 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
29 2.0 14.99 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
30 4.0 999.0 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
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31 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
32 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
33 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
34 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
35 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
36 ID: 3 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
37 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
38 INCHI: InChI=1S/CH4/h1H4 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
39 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
40 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
41 NUM PEAKS: 6 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
42 12.0 37.97 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
43 13.0 105.9 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
44 14.0 203.82 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
45 15.0 886.2 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
46 16.0 999.0 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
47 17.0 15.99 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
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48 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
49 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
50 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
51 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
52 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
53 ID: 4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
54 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
55 INCHI: InChI=1S/CH4/h1H4 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
56 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
57 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
58 NUM PEAKS: 6 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
59 12.0 25.98 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
60 13.0 85.92 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
61 14.0 170.85 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
62 15.0 855.23 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
63 16.0 999.0 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
64 17.0 10.99 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
65 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
66 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
67 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
68 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
69 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
70 ID: 5 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
71 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
72 INCHI: InChI=1S/CH4/h1H4 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
73 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
74 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
75 NUM PEAKS: 6 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
76 12.0 7.99 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
77 13.0 28.97 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
78 14.0 74.93 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
79 15.0 753.32 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
80 16.0 999.0 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
81 17.0 11.99 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
82 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
83 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
84 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
85 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
86 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
87 ID: 6 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
88 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
89 INCHI: InChI=1S/CH4/h1H4 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
90 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
91 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
92 NUM PEAKS: 6 |
2
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
93 12.0 25.98 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
94 13.0 74.93 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
95 14.0 152.86 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
96 15.0 829.25 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
97 16.0 999.0 |
4ae5b466a805
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents:
0
diff
changeset
|
98 17.0 10.99 |
0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
99 |