annotate test-data/MS2_annotations.csv @ 0:7f84a8a5edde draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
author recetox
date Fri, 16 May 2025 08:00:41 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
1 id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,peak_id
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
2 C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.5232473824191379,,0.9997594969319,0.3180838666706876,,1
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
3 C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.5232473824191379,,0.7,0.3180838666706876,,1
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
4 C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.5232473824191379,,0.7,0.3180838666706876,,1
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
5 Unknown,Unknown,,,,,,3.0,,0.7,0.04574839998793704,,1
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
6 C00148,L-Proline,C10H19N2O4,2M+H,231.13393306728,1,35;55,-1.1247473555160623,,,0.3145378636708285,,501
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
7 C00763,D-Proline,C10H19N2O4,2M+H,231.13393306728,1,,-1.1247473555160623,,,0.3145378636708285,,501
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
8 C18170,3-Acetamidopropanal,C10H19N2O4,2M+H,231.13393306728,1,500;560,-1.1247473555160623,,,0.3145378636708285,,501
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
9 Unknown,Unknown,,,,,,3.0,,,0.05638640898751447,,501
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
10 Unknown,Unknown,,,,,,3.0,,,1,1,2
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
11 Unknown,Unknown,,,,,,3.0,,,1,1,2407
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
12 C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-2.171278112469359,,0.9993295149795818,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
13 C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.8402482064054789,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
14 C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.23090277832417302,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
15 C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
16 C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.9983086298179682,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
17 C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
18 C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
19 C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
20 C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
21 Unknown,Unknown,,,,,,3.0,,0.7,0.0411082514033339,,3
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
22 Unknown,Unknown,,,,,,3.0,,,1,1,2015
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
23 C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.2505435832647704,,0.9992403518152405,0.45629284154229943,,4
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
24 C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.2505435832647704,,0.7,0.45629284154229943,,4
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
25 Unknown,Unknown,,,,,,3.0,,0.7,0.08741431691540112,,4
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
26 C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,120;160,-0.9418144439136233,,,0.2401062666341187,,999
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
27 C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,,-0.9418144439136233,,,0.2401062666341187,,999
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
28 C03263,Coproporphyrinogen III,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
29 C05768,Coproporphyrinogen I,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
30 Unknown,Unknown,,,,,,3.0,,,0.03957493346352525,,999
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
31 Unknown,Unknown,,,,,,3.0,,,1,1,2582
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
32 Unknown,Unknown,,,,,,3.0,,,1,1,2954
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
33 C01957,Secologanate,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
34 C09800,Swertiamarin,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
35 C11673,Geniposidic acid,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
36 C16963,Gardoside,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
37 C00079,L-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,120;160,-2.1912163112556495,,,0.07890449704227288,0.09672265812976097,4398
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
38 C02265,D-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,,-2.1912163112556495,,,0.07890449704227288,0.07737812650380878,4398
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
39 Unknown,Unknown,,,,,,3.0,,,0.03103831558850615,0.030437893910988004,4398
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
40 C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
41 C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
42 C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
43 C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
44 C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
45 C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
46 C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
47 C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
48 C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
49 C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
50 C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
51 Unknown,Unknown,,,,,,3.0,,,0.016763487570854132,,5
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
52 Unknown,Unknown,,,,,,3.0,,,1,1,2169
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
53 C00123,L-Leucine,C12H27N2O4,2M+H,263.19653332512,1,70;110,-0.6839950273744673,,,0.08968478708873068,0.10964755446662842,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
54 C00407,L-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
55 C01570,D-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
56 C01933,L-Norleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
57 C02378,6-Aminohexanoate,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
58 C02486,(3R)-beta-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
59 C06418,D-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
60 C08263,beta-Alaninebetaine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
61 C16647,"N,N-Diethylglycine",C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
62 C21092,D-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
63 C21096,L-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
64 Unknown,Unknown,,,,,,3.0,,,0.01346734202396253,0.013172009800343897,2262
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
65 C01877,4-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
66 C01879,5-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,50;90,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
67 C02237,5-Oxo-D-proline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
68 C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
69 C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
70 C05131,(1-Ribosylimidazole)-4-acetate,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
71 C16744,Spongothymidine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
72 C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
73 C22141,L-beta-Ethynylserine,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
74 Unknown,Unknown,,,,,,3.0,,,0.019200218367916987,,6
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
75 C01877,4-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
76 C01879,5-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,50;90,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
77 C02237,5-Oxo-D-proline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
78 C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
79 C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
80 C05131,(1-Ribosylimidazole)-4-acetate,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
81 C16744,Spongothymidine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
82 C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
83 C22141,L-beta-Ethynylserine,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
84 Unknown,Unknown,,,,,,3.0,,,0.01585606400342151,,33
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
85 C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.4319880038362247,,0.22472027286945603,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
86 C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7166018971418139,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
87 C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.9998190306618044,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
88 C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
89 C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.2683728290855617,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
90 C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
91 C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
92 C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
93 C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
94 Unknown,Unknown,,,,,,3.0,,0.7,0.02316810582654676,,8
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
95 Unknown,Unknown,,,,,,3.0,,,1,1,3044
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
96 C08307,Hordatine A,C28H40N8O4,M+2H,276.15807686923,2,,-0.6031662439992381,,,0.8001426388917695,,9
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
97 C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NNaO3,M+Na,276.15701160443,1,,3.2542920594118643,,,0.08245153058258288,,9
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
98 Unknown,Unknown,,,,,,3.0,,,0.11740583052564758,,9
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
99 C08307,Hordatine A,C28H39N8O4,M+H,551.3088777384601,1,,-1.0501163385127417,,,0.8525755147970528,0.8525755147970528,1330
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
100 Unknown,Unknown,,,,,,3.0,,,0.1474244852029472,0.1474244852029472,1330
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
101 C00082,L-Tyrosine,C9H12NO3,M+H,182.08116921767,1,50;90,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
102 C03290,L-threo-3-Phenylserine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
103 C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
104 C06420,D-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
105 C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
106 C19712,N-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
107 C20807,3-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
108 C21308,(S)-beta-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
109 Unknown,Unknown,,,,,,3.0,,,0.021942198569457998,,10
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
110 C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
111 C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
112 C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
113 C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
114 C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
115 C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
116 C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
117 C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
118 C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
119 C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
120 C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
121 Unknown,Unknown,,,,,,3.0,,,0.01660418675602744,,19
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
122 C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.7084794667090921,,0.7,0.31732884449735516,0.4834012141941518,90
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
123 C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.7084794667090921,,0.7,0.31732884449735516,0.2417006070970759,90
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
124 C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.7084794667090921,,0.5843178670387522,0.31732884449735516,0.2017571188584784,90
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
125 Unknown,Unknown,,,,,,3.0,,0.7,0.048013466507934414,0.07314105985029414,90
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
126 C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.168621195337573,,0.8378574559502331,0.10889306818646385,0.14423999689377573,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
127 C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.9997922884476437,0.10889306818646385,0.13769410112039374,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
128 C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.861580765637193,0.10889306818646385,0.11865923596113684,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
129 C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7239471642986,0.10889306818646385,0.09970396371183239,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
130 C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
131 C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
132 C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
133 C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
134 C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
135 Unknown,Unknown,,,,,,3.0,,0.7,0.019962386321825242,0.017673225300531382,598
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
136 C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.6585098810914435,,0.7,0.31755854037471093,0.532711822955675,992
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
137 C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.6585098810914435,,0.7,0.31755854037471093,0.2663559114778375,992
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
138 C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.6585098810914435,,0.31942660687310853,0.31755854037471093,0.12154452146279955,992
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
139 Unknown,Unknown,,,,,,3.0,,0.7,0.04732437887586711,0.07938774410368793,992
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
140 Unknown,Unknown,,,,,,3.0,,,1,1,2759
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
141 C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.8260653495714844,,0.7,0.46350041197047365,0.8520902975531525,3460
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
142 Unknown,Unknown,,,,,,3.0,,0.7,0.07299917605905273,0.13420028988724103,3460
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
143 C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.8260653495714844,,0.02252481648783465,0.46350041197047365,0.013709412559606561,3460
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
144 C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.9440763195286457,,0.7,0.46189826833360753,0.8579058992719889,3512
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
145 Unknown,Unknown,,,,,,3.0,,0.7,0.07620346333278501,0.1415363624852028,3512
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
146 C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.9440763195286457,,0.0009101622224469209,0.46189826833360753,0.0005577382428083698,3512
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
147 C00082,L-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,50;90,-0.7813063051271507,,,0.12262419566264932,0.1487210449495498,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
148 C03290,L-threo-3-Phenylserine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
149 C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
150 C06420,D-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
151 C19579,gamma-Hydroxy-3-pyridinebutanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
152 C19712,N-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
153 C20807,3-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
154 C21308,(S)-beta-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
155 Unknown,Unknown,,,,,,3.0,,,0.019006434698805603,0.018441103332971248,3849
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
156 C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.104836161281323,,0.7,0.45924063672251225,0.8447405025796267,3897
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
157 Unknown,Unknown,,,,,,3.0,,0.7,0.08151872655497557,0.14994790210891099,3897
7f84a8a5edde planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
recetox
parents:
diff changeset
158 C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.104836161281323,,0.008802979629056072,0.45924063672251225,0.005311595311462173,3897