comparison test-data/database.csv @ 1:2c6fa447f6a0 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox-xmsannotator commit 8547c5323747595eabbeed29039a1b2363491243

1:2c6fa447f6a0

,name,mz,hmdbid,molecular_formula,monoisotopic_mass,compound
0,Benzamide,122.0605,HMDB04461,C7H7NO,121.052763851,2139
1,Ethylphosphate,127.0158,HMDB12228,C2H7O4P,126.008195224,7775
2,Pyroglutamic acid,130.0502,HMDB00267,C5H7NO3,129.042593095,182
3,Indoxyl,134.0606,HMDB04094,C8H7NO,133.052763851,2058
4,N-Acetylarylamine,136.0761,HMDB01250,C8H9NO,135.068413915,965
5,N1-Methyl-2-pyridone-5-carboxamide,153.0664,HMDB04193,C7H8N2O2,152.05857751,2086
6,Diethylphosphate,155.0471,HMDB12209,C4H11O4P,154.039495352,7756
7,Succinylacetone,159.0655,HMDB00635,C7H10O4,158.057908808,495
8,3-Methyl-4-phenyl-3-buten-2-one,161.0965,HMDB31567,C11H12O,160.088815006,12746
9,3 Hydroxycoumarin,163.0393,HMDB02149,C9H6O3,162.031694058,1445
10,2-Hydroxyadipic acid,163.0609,HMDB00321,C6H10O5,162.05282343,225
11,3-Methylxanthine,167.0568,HMDB01886,C6H6N4O2,166.049075456,1255
12,Quinaldic acid,174.0547,HMDB00842,C10H7NO2,173.047678473,671
13,Herniarin,177.0551,HMDB29758,C10H8O3,176.047344122,10982
14,4-Methyl-1-phenyl-2-pentanone,177.1277,HMDB31569,C12H16O,176.120115134,12748
15,Hippuric acid,180.066,HMDB00714,C9H9NO3,179.058243159,565
16,7-Aminomethyl-7-carbaguanine,180.0886,HMDB11690,C7H9N5O,179.080709935,7268
17,Paraxanthine,181.0718,HMDB01860,C7H8N4O2,180.06472552,1234
18,Carbendazim,192.0773,HMDB31769,C9H9N3O2,191.069476547,12939
19,Phendimetrazine,192.1388,HMDB15519,C12H17NO,191.131014171,9782
20,Phenylacetylglycine,194.0816,HMDB00821,C10H11NO3,193.073893223,656
21,(R)-N-Methylsalsolinol,194.1178,HMDB03626,C11H15NO2,193.110278729,1940
22,(R)-3-Hydroxy-5-phenylpentanoic acid,195.1018,HMDB31517,C11H14O3,194.094294314,12696
23,3-Dechloroethylifosfamide,199.0393,HMDB13858,C5H12ClN2O2P,198.032491857,8611
24,Agrocybenine,207.1499,HMDB41445,C12H18N2O,206.141913208,22233
25,Cysteinyl-Serine,209.0595,HMDB28784,C6H12N2O4S,208.051777572,10052
26,1-Hydroxylorcaserin,212.084,HMDB60704,C11H14ClNO,211.076391782,41053
27,m-Chlorohippuric acid,214.0272,HMDB01309,C9H8ClNO3,213.019270834,1008
28,Deoxyribose 5-phosphate,215.032,HMDB01031,C5H11O7P,214.024239218,813
29,5-Methoxydimethyltryptamine,219.1495,HMDB02004,C13H18N2O,218.141913208,1341
30,1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone,221.1181,HMDB32589,C13H16O3,220.109944378,13682
31,1-(1-Propenylthio)propyl propyl disulfide,223.0641,HMDB33041,C9H18S3,222.057062646,14118
32,L-Cystathionine,223.0756,HMDB00099,C7H14N2O4S,222.067427636,67
33,Norketamine,224.0841,HMDB60549,C12H14ClNO,223.076391782,40914
34,Hydroxykynurenine,225.0872,HMDB00732,C10H12N2O4,224.079706882,581
35,Cuscohygrine,225.1963,HMDB30290,C13H24N2O,224.1888634,11500
36,Methyl dihydrojasmonate,227.1645,HMDB31740,C13H22O3,226.15689457,12914
37,Resveratrol,229.0862,HMDB03747,C14H12O3,228.07864425,1962
38,Methylphenidate,234.1491,HMDB14566,C14H19NO2,233.141578857,8933
39,Valerenic acid,235.1695,HMDB30016,C15H22O2,234.161979948,11231
40,Dillapional,237.0758,HMDB30582,C12H12O5,236.068473494,11787
41,Ethyl vanillin isobutyrate,237.1127,HMDB37683,C13H16O4,236.104859,18548
42,L-4-Chlorotryptophan,239.0587,HMDB30400,C11H11ClN2O2,238.050905313,11609
43,N-Undecanoylglycine,244.1909,HMDB13286,C13H25NO3,243.183443671,8280
44,Dimethylbenzyl carbinyl hexanoate,249.1852,HMDB32228,C16H24O2,248.177630012,13375
45,N-Acetylvanilalanine,254.1026,HMDB11716,C12H15NO5,253.095022595,7292
46,Palmitic amide,256.2638,HMDB12273,C16H33NO,255.256214683,7815
47,Nevirapine,267.1229,HMDB14383,C15H14N4O,266.11676109,8778
48,Alachlor,270.1259,HMDB31766,C14H20ClNO2,269.118256596,12936
49,Hypoglycin B,271.1291,HMDB29428,C12H18N2O5,270.121571696,10668
50,Cyclandelate,277.1804,HMDB15586,C17H24O3,276.172544634,9843
51,Gravolenic acid,281.1021,HMDB33884,C14H16O6,280.094688244,14938
52,1-Methyladenosine,282.1195,HMDB03331,C11H15N5O4,281.112403993,1842
53,Oleamide,282.2795,HMDB02117,C18H35NO,281.271864747,1424
54,N-Phenylacetylphenylalanine,284.1278,HMDB02372,C17H17NO3,283.120843415,1601
55,Glycylprolylhydroxyproline,286.1386,HMDB02171,C12H19N3O5,285.132470733,1460
56,Hexadecanedioic acid,287.2219,HMDB00672,C16H30O4,286.214409448,529
57,Olomoucine,299.1623,HMDB35233,C15H18N6O,298.154209228,16203
58,N-Hexadecanoylpyrrolidine,310.3113,HMDB32740,C20H39NO,309.303164875,13822
59,2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin,326.1459,HMDB41337,C12H23NO9,325.137281339,22126
60,Naltrexone,342.1702,HMDB14842,C20H23NO4,341.162708229,9177
61,Dide-O-methylsimmondsin,348.1274,HMDB41207,C14H21NO9,347.121631275,21996
62,5-Decanoyl-2-nonylpyridine,360.3248,HMDB35516,C24H41NO,359.318814939,16479
63,Porson,387.1809,HMDB30810,C22H26O6,386.172938564,12011
64,Eszopiclone,389.1121,HMDB14546,C17H17ClN6O3,388.105066147,8914
65,12-Ketodeoxycholic acid,391.2846,HMDB00328,C24H38O4,390.277009704,231
66,Sunitinib,399.2179,HMDB15397,C22H27FN4O2,398.211804333,9671
67,Melatonin glucuronide,409.162,HMDB60830,C19H24N2O8,408.153265754,41179
68,Eplerenone,415.2127,HMDB14838,C24H30O6,414.204238692,9174
69,Roflumilast N-oxide,419.0358,HMDB60590,C17H14Cl2F2N2O4,418.02986877,40951
70,Bicalutamide,431.0682,HMDB15260,C18H14F4N2O4S,430.061040456,9545
71,Sabadelin,531.4779,HMDB34033,C35H62O3,530.46989585,15084
72,Hyperforin,537.3954,HMDB30463,C35H52O4,536.386560152,11672
73,Furohyperforin,553.3903,HMDB33632,C35H52O5,552.381474774,14690
74,33-Deoxy-33-hydroperoxyfurohyperforin,569.3843,HMDB38387,C35H52O6,568.376389396,19229
75,Pteroyltriglutamic acid,700.2348,HMDB01902,C29H33N9O12,699.224867565,1269
76,Erythromycin,734.4688,HMDB14344,C37H67NO13,733.461241235,8743
77,Pelargonidin 3-sophoroside 5-glucoside,758.2233,HMDB33687,C33H41O20,757.219118752,14745
78,Degalloyltheaflavonin,785.1594,HMDB40548,C36H32O20,784.148693464,21347
79,Alatanin 2,832.2425,HMDB38826,C39H43O20,831.234768816,19662
80,Secaloside A,1002.2852,HMDB34565,C46H51NO24,1001.280101565,15591
81,Cinnamyl acetate,177.0912,HMDB29699,C11H12O2,176.083729628,10928
82,Donepezil metabolite M4,290.1746,HMDB13960,C17H23NO3,289.167793607,8669
83,Sphinganine,302.305,HMDB00269,C18H39NO2,301.298079497,184
84,Nizatidine,332.1195,HMDB14723,C12H21N5O2S2,331.113666321,9072
85,Diethylhexyl adipate,371.3156,HMDB40270,C22H42O4,370.308309832,21088
86,Azlocillin,462.1464,HMDB15194,C20H23N5O6S,461.136904183,9488
87,Diethylthiophosphate,171.0241,HMDB01460,C4H11O3PS,170.01665142,1128
88,3-Methoxybenzenepropanoic acid,181.0858,HMDB11751,C10H12O3,180.07864425,7320
89,2-Methyl-1-phenyl-2-propanyl acetate,193.1223,HMDB31571,C12H16O2,192.115029756,12750
90,1-Hydroxyphenanthrene,195.0804,HMDB59797,C14H10O,194.073164942,40190
91,Varenicline,212.1184,HMDB15398,C13H13N3,211.110947431,9672
92,Urolithin B,213.0548,HMDB13696,C13H8O3,212.047344122,8566
93,Harmine,213.1024,HMDB30311,C13H12N2O,212.094963016,11521
94,2-(4-Methyl-5-thiazolyl)ethyl butanoate,214.0899,HMDB32418,C10H15NO2S,213.082349419,13548
95,Cysteinyl-Glutamine,250.0864,HMDB28773,C8H15N3O4S,249.078326673,10041
96,N-Lauroylglycine,258.2062,HMDB13272,C14H27NO3,257.199093735,8278
97,N-Acetylcystathionine,265.0861,HMDB02381,C9H16N2O5S,264.077992322,1608
98,Acetyl-N-formyl-5-methoxykynurenamine,265.1184,HMDB04259,C13H16N2O4,264.11100701,2112
99,Metoprolol,268.1905,HMDB01932,C15H25NO3,267.183443671,1291
100,Malathion dicarboxylic acid,274.9808,HMDB60636,C6H11O6PS2,273.973465976,40995
101,12-Hydroxynevirapine,283.1191,HMDB13911,C15H14N4O2,282.111675712,8644
102,Oleic acid,283.2631,HMDB00207,C18H34O2,282.255880332,133
103,Octadecanamide,284.2948,HMDB34146,C18H37NO,283.287514811,15197
104,Avocadyne,285.2422,HMDB35473,C17H32O3,284.23514489,16436
105,Procaterol,291.1707,HMDB15453,C16H22N2O3,290.16304258,9724
106,Penbutolol,292.2263,HMDB15447,C18H29NO2,291.219829177,9719
107,3-Oxooctadecanoic acid,299.2579,HMDB10736,C18H34O3,298.250794954,6743
108,Methylgingerol,309.2059,HMDB29852,C18H28O4,308.198759384,11074
109,Pipericine,336.3262,HMDB31678,C22H41NO,335.318814939,12852
110,Docosanamide,340.3571,HMDB00583,C22H45NO,339.350115067,455
111,Polyoxyethylene (600) monoricinoleate,341.3046,HMDB32476,C21H40O3,340.297745146,13600
112,Perindopril,369.2402,HMDB14928,C19H32N2O5,368.231122144,9252
113,Doxapram,379.238,HMDB14701,C24H30N2O2,378.230728214,9053
114,Drotaverine,398.2326,HMDB15669,C24H31NO4,397.225308485,9917
115,Cinitapride,403.2322,HMDB15698,C21H30N4O4,402.226705468,9943
116,3-Hydroxy-9-hexadecenoylcarnitine,414.3211,HMDB13333,C23H43NO5,413.314123491,8310
117,beta-Citraurinene,419.3296,HMDB35686,C30H42O,418.323565966,16644
118,Didodecyl thiobispropanoate,515.4126,HMDB40172,C30H58O4S,514.405581034,20994
119,Indole-3-carbinol,148.076,HMDB05785,C9H9NO,147.068413915,2558
120,4-Pyridoxolactone,166.0503,HMDB03454,C8H7NO3,165.042593095,1898
121,D-Glucose,181.0715,HMDB00122,C6H12O6,180.063388116,77
122,Monoisobutyl phthalic acid,223.0967,HMDB02056,C12H14O4,222.089208936,1380
123,Nonivamide,294.2065,HMDB29846,C17H27NO3,293.199093735,11068