annotate test-data/infolist.csv @ 1:c1a9c990d4b0 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rmassbank commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a

,OK,id,dbcas,dbname_d,dbname_e,dataused,COMMENT.CONFIDENCE,COMMENT.EAWAG_UCHEM_ID,CH$NAME1,CH$NAME2,CH$NAME3,CH$COMPOUND_CLASS,CH$FORMULA,CH$EXACT_MASS,CH$SMILES,CH$IUPAC,CH$LINK.CAS,CH$LINK.CHEBI,CH$LINK.HMDB,CH$LINK.KEGG,CH$LINK.LIPIDMAPS,CH$LINK.PUBCHEM,CH$LINK.INCHIKEY,CH$LINK.CHEMSPIDER
1,1,2818,6640-24-0,1-(3-Chlorophenyl)-piperazin,1-(3-Chlorophenyl)piperazine,smiles,standard compound,2818,1-(3-Chlorophenyl)piperazine,,,N/A; Environmental Standard,C10H13ClN2,196.0767261,c1c(Cl)cccc1N1CCNCC1,"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",6640-24-0,10588,,C11738,,CID:1355,VHFVKMTVMIZMIK-UHFFFAOYSA-N,1314
2,1,2819,15532-75-9,1-(3-Trifluoromethylphenyl)-piperazin,1-(3-Trifluoromethylphenyl)-piperazine,smiles,standard compound,2819,1-(3-(Trifluoromethyl)phenyl)piperazine,,,N/A; Environmental Standard,C11H13F3N2,230.1030831,c1c(C(F)(F)F)cccc1N1CCNCC1,"InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2",15532-75-9,,,,,CID:4296,KKIMDKMETPPURN-UHFFFAOYSA-N,4145
3,1,2820,2759-28-6,1-Benzylpiperazin,1-Benzylpiperazine,smiles,standard compound,2820,1-Benzylpiperazine,N-Benzylpiperazine,1-(phenylmethyl)piperazine,N/A; Environmental Standard,C11H16N2,176.1313485,C1CN(CCN1)Cc1ccccc1,"InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2",2759-28-6,,,,,CID:75994,IQXXEPZFOOTTBA-UHFFFAOYSA-N,68493
4,1,2821,50-48-6,Amitriptylin,Amitriptyline,smiles,standard compound,2821,Amitriptyline,"3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine",,N/A; Environmental Standard,C20H23N,277.1830497,C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",50-48-6,2666,,D07448,,CID:2160,KRMDCWKBEZIMAB-UHFFFAOYSA-N,2075
5,1,2822,300-62-9,Amphetamin,Amphetamine,smiles,standard compound,2822,Amphetamine,Amfetamine,(1-methyl-2-phenyl-ethyl)amine,N/A; Environmental Standard,C9H13N,135.1047994,c1(ccccc1)CC(N)C,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",300-62-9,2679,,D07445,,CID:3007,KWTSXDURSIMDCE-UHFFFAOYSA-N,13852819
6,1,2823,519-09-5,Benzoylecgonin,Benzoylecgonine,dbname,standard compound,2823,Benzoylecgonine,, 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid,N/A; Environmental Standard,C16H19NO4,289.1314081,CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)",519-09-5,,,,,CID:2340,GVGYEFKIHJTNQZ-UHFFFAOYSA-N,2250
7,1,2817,50-36-2,Kokain,Cocaine,dbname,standard compound,2817,Cocaine,," (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester",N/A; Environmental Standard,C17H21NO4,303.1470582,CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",50-36-2,27958,,C01416,,CID:446220,ZPUCINDJVBIVPJ-LJISPDSOSA-N,10194104
8,1,2824,125-71-3,Dextromethorphan,Dextromethorphan,smiles,standard compound,2824,Dextromethorphan,DXM,(14alpha)-3-Methoxy-17-methylmorphinan,N/A; Environmental Standard,C18H25NO,271.1936144,O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1",125-71-3,,,D03742,,CID:6916184,MKXZASYAUGDDCJ-NJAFHUGGSA-N,13109865
9,1,2825,30223-73-5,"EDDP (2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidin)","EDDP (2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidin)",dbname,standard compound,2825,EDDP,"(2E)-2-ethylidene-1,5-dimethyl-3,3-diphenyl-pyrrolidine",,N/A; Environmental Standard,C20H23N,277.1830497,C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+",30223-73-5,,,C16659,,CID:5352621,AJRJPORIQGYFMT-RMOCHZDMSA-N,4509491
10,1,2758,299-42-3,Ephedrin,Ephedrine,smiles,standard compound,2758,Ephedrine,"(1R,2S)-2-(methylamino)-1-phenyl-1-propanol",,N/A; Environmental Standard,C10H15NO,165.1153641,c1([C@H]([C@@H](NC)C)O)ccccc1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",299-42-3,15407,,C01575,,CID:9294,KWGRBVOPPLSCSI-WPRPVWTQSA-N,8935
11,1,2826,6740-88-1,Ketamin,Ketamine,smiles,standard compound,2826,Ketamine,2-(2-chlorophenyl)-2-(methylamino)-1-cyclohexanone,,N/A; Environmental Standard,C13H16ClNO,237.0920418,CNC1(CCCCC1=O)C2=CC=CC=C2Cl,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3",6740-88-1,,,C07525,,CID:3821,YQEZLKZALYSWHR-UHFFFAOYSA-N,3689
12,1,2827,1189805-46-6,Mephedron (4-Methylmethcathinon),Mephedrone (4-Methylmethcathinone),dbname,standard compound,2827,Mephedrone,2-(Methylamino)-1-(4-methylphenyl)-1-propanone,4-methylmethcathinone,N/A; Environmental Standard,C11H15NO,177.1153641,Cc1ccc(cc1)C(=O)C(C)NC,"InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3",1189805-46-6,59331,,,,CID:45266826,YELGFTGWJGBAQU-UHFFFAOYSA-N,21485694
13,1,2828,76-99-3,Methadon,Methadone,smiles,standard compound,2828,Methadone,"6-(dimethylamino)-4,4-diphenyl-3-heptanone",,N/A; Environmental Standard,C21H27NO,309.2092645,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",76-99-3,6807,,C07163,,CID:4095,USSIQXCVUWKGNF-UHFFFAOYSA-N,3953
14,1,2829,537-46-2,Methamphetamin,Methamphetamine,smiles,standard compound,2829,Methamphetamine,(2S)-N-methyl-1-phenylpropan-2-amine,,N/A; Environmental Standard,C10H15N,149.1204495,c1cccc(c1)C[C@H](C)NC,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1",537-46-2,6809,,C07164,,CID:10836,MYWUZJCMWCOHBA-VIFPVBQESA-N,10379
15,1,2830,16590-41-3,Naltrexon,Naltrexone,smiles,standard compound,2830,Naltrexone,"(5alpha)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one",,N/A; Environmental Standard,C20H23NO4,341.1627082,c12[C@]34[C@@]5([C@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@H]3C(=O)CC5)O)O,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1",16590-41-3,,,C07253,,CID:5360515,DQCKKXVULJGBQN-XFWGSAIBSA-N,4514524