annotate test-data/all_adducts.csv @ 0:6a23970e8093 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a

id,name,adduct,formula,charge,m/z,RT,pk,MS2
C00079,L-Phenylalanine,M+H,C9H12NO2,1,166.08625459809997,120;160,1,UA005501_1
C00079,L-Phenylalanine,M+Na,C9H11NNaO2,1,188.06819659809997,120;160,1,UA005501_1
C00079,L-Phenylalanine,M+2H,C9H13NO2,2,83.54676529905,120;160,1,UA005501_1
C00079,L-Phenylalanine,2M+H,C18H23N2O4,1,331.16523319619995,120;160,1,UA005501_1
C00082,L-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,50;90,1,UA005601_1
C00082,L-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,50;90,1,UA005601_1
C00082,L-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,50;90,1,UA005601_1
C00082,L-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,50;90,1,UA005601_1
C00114,Choline,M+H,C5H15NO,1,105.11481507522001,,1,
C00114,Choline,M+Na,C5H14NNaO,1,127.09675707522001,,1,
C00114,Choline,M+2H,C5H16NO,2,53.06104553761,,1,
C00114,Choline,2M+H,C10H29N2O2,1,209.22235415044,,1,
C00123,L-Leucine,M+H,C6H14NO2,1,132.10190466256,70;110,1,
C00123,L-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,70;110,1,
C00123,L-Leucine,M+2H,C6H15NO2,2,66.55459033128001,70;110,1,
C00123,L-Leucine,2M+H,C12H27N2O4,1,263.19653332512,70;110,1,
C00148,L-Proline,M+H,C5H10NO2,1,116.07060453364001,35;55,1,EMBL-MCF_specxxxxx_7
C00148,L-Proline,M+Na,C5H9NNaO2,1,138.05254653364,35;55,1,EMBL-MCF_specxxxxx_7
C00148,L-Proline,M+2H,C5H11NO2,2,58.53894026682,35;55,1,EMBL-MCF_specxxxxx_7
C00148,L-Proline,2M+H,C10H19N2O4,1,231.13393306728,35;55,1,EMBL-MCF_specxxxxx_7
C00183,L-Valine,M+H,C5H12NO2,1,118.0862545981,40;70,1,EMBL-MCF_specxxxxxx_11
C00183,L-Valine,M+Na,C5H11NNaO2,1,140.0681965981,40;70,1,EMBL-MCF_specxxxxxx_11
C00183,L-Valine,M+2H,C5H13NO2,2,59.546765299049994,40;70,1,EMBL-MCF_specxxxxxx_11
C00183,L-Valine,2M+H,C10H23N2O4,1,235.16523319619998,40;70,1,EMBL-MCF_specxxxxxx_11
C00407,L-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,EMBL-MCF_spec3xxxxx_2
C00407,L-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,EMBL-MCF_spec3xxxxx_2
C00407,L-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,EMBL-MCF_spec3xxxxx_2
C00407,L-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,EMBL-MCF_spec3xxxxx_2
C00431,5-Aminopentanoate,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_spec128577_1
C00431,5-Aminopentanoate,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_spec128577_1
C00431,5-Aminopentanoate,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_spec128577_1
C00431,5-Aminopentanoate,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_spec128577_1
C00719,Betaine,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_spec107xxx_1
C00719,Betaine,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_spec107xxx_1
C00719,Betaine,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_spec107xxx_1
C00719,Betaine,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_spec107xxx_1
C00763,D-Proline,M+H,C5H10NO2,1,116.07060453364001,,1,
C00763,D-Proline,M+Na,C5H9NNaO2,1,138.05254653364,,1,
C00763,D-Proline,M+2H,C5H11NO2,2,58.53894026682,,1,
C00763,D-Proline,2M+H,C10H19N2O4,1,231.13393306728,,1,
C01570,D-Leucine,M+H,C6H14NO2,1,132.10190466256,,1,
C01570,D-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
C01570,D-Leucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
C01570,D-Leucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
C01799,D-Norvaline,M+H,C5H12NO2,1,118.0862545981,,1,
C01799,D-Norvaline,M+Na,C5H11NNaO2,1,140.0681965981,,1,
C01799,D-Norvaline,M+2H,C5H13NO2,2,59.546765299049994,,1,
C01799,D-Norvaline,2M+H,C10H23N2O4,1,235.16523319619998,,1,
C01826,L-Norvaline,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_specxxxxxx_35
C01826,L-Norvaline,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_specxxxxxx_35
C01826,L-Norvaline,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_specxxxxxx_35
C01826,L-Norvaline,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_specxxxxxx_35
C01877,4-Oxoproline,M+H,C5H8NO3,1,130.04986908874997,,1,
C01877,4-Oxoproline,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
C01877,4-Oxoproline,M+2H,C5H9NO3,2,65.528572544375,,1,
C01877,4-Oxoproline,2M+H,C10H15N2O6,1,259.09246217749995,,1,
C01879,5-Oxoproline,M+H,C5H8NO3,1,130.04986908874997,50;90,1,EMBL-MCF_spec38257_1
C01879,5-Oxoproline,M+Na,C5H7NNaO3,1,152.03181108874998,50;90,1,EMBL-MCF_spec38257_1
C01879,5-Oxoproline,M+2H,C5H9NO3,2,65.528572544375,50;90,1,EMBL-MCF_spec38257_1
C01879,5-Oxoproline,2M+H,C10H15N2O6,1,259.09246217749995,50;90,1,EMBL-MCF_spec38257_1
C01933,L-Norleucine,M+H,C6H14NO2,1,132.10190466256,,1,EMBL-MCF_spec59716_1
C01933,L-Norleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,EMBL-MCF_spec59716_1
C01933,L-Norleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,EMBL-MCF_spec59716_1
C01933,L-Norleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,EMBL-MCF_spec59716_1
C01957,Secologanate,M+H,C16H23O10,1,375.12857290476,,1,
C01957,Secologanate,M+Na,C16H22NaO10,1,397.11051490476,,1,
C01957,Secologanate,M+2H,C16H24O10,2,188.06792445238,,1,
C01957,Secologanate,2M+H,C32H45O20,1,749.2498698095201,,1,
C02237,5-Oxo-D-proline,M+H,C5H8NO3,1,130.04986908874997,,1,EMBL-MCF_spec36931_1
C02237,5-Oxo-D-proline,M+Na,C5H7NNaO3,1,152.03181108874998,,1,EMBL-MCF_spec36931_1
C02237,5-Oxo-D-proline,M+2H,C5H9NO3,2,65.528572544375,,1,EMBL-MCF_spec36931_1
C02237,5-Oxo-D-proline,2M+H,C10H15N2O6,1,259.09246217749995,,1,EMBL-MCF_spec36931_1
C02265,D-Phenylalanine,M+H,C9H12NO2,1,166.08625459809997,,1,
C02265,D-Phenylalanine,M+Na,C9H11NNaO2,1,188.06819659809997,,1,
C02265,D-Phenylalanine,M+2H,C9H13NO2,2,83.54676529905,,1,
C02265,D-Phenylalanine,2M+H,C18H23N2O4,1,331.16523319619995,,1,
C02378,6-Aminohexanoate,M+H,C6H14NO2,1,132.10190466256,,1,
C02378,6-Aminohexanoate,M+Na,C6H13NNaO2,1,154.08384666256,,1,
C02378,6-Aminohexanoate,M+2H,C6H15NO2,2,66.55459033128001,,1,
C02378,6-Aminohexanoate,2M+H,C12H27N2O4,1,263.19653332512,,1,
C02486,(3R)-beta-Leucine,M+H,C6H14NO2,1,132.10190466256,,1,
C02486,(3R)-beta-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
C02486,(3R)-beta-Leucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
C02486,(3R)-beta-Leucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
C03263,Coproporphyrinogen III,M+H,C36H45N4O8,1,661.3231903924,,1,
C03263,Coproporphyrinogen III,M+Na,C36H44N4NaO8,1,683.3051323924,,1,
C03263,Coproporphyrinogen III,M+2H,C36H46N4O8,2,331.16523319619995,,1,
C03263,Coproporphyrinogen III,2M+H,C72H89N8O16,1,1321.6391047847999,,1,
C03290,L-threo-3-Phenylserine,M+H,C9H12NO3,1,182.08116921766998,,1,
C03290,L-threo-3-Phenylserine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
C03290,L-threo-3-Phenylserine,M+2H,C9H13NO3,2,91.544222608835,,1,
C03290,L-threo-3-Phenylserine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
C03571,2-Amino-2-methylbutanoate,M+H,C5H12NO2,1,118.0862545981,,1,
C03571,2-Amino-2-methylbutanoate,M+Na,C5H11NNaO2,1,140.0681965981,,1,
C03571,2-Amino-2-methylbutanoate,M+2H,C5H13NO2,2,59.546765299049994,,1,
C03571,2-Amino-2-methylbutanoate,2M+H,C10H23N2O4,1,235.16523319619998,,1,
C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+H,C5H8NO3,1,130.04986908874997,,1,
C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+2H,C5H9NO3,2,65.528572544375,,1,
C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,2M+H,C10H15N2O6,1,259.09246217749995,,1,
C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+H,C5H8NO3,1,130.04986908874997,,1,
C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+2H,C5H9NO3,2,65.528572544375,,1,
C04282,1-Pyrroline-4-hydroxy-2-carboxylate,2M+H,C10H15N2O6,1,259.09246217749995,,1,
C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+H,C9H12NO3,1,182.08116921766998,,1,
C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+2H,C9H13NO3,2,91.544222608835,,1,
C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,2M+H,C18H23N2O6,1,363.15506243533997,,1,
C04498,p-Coumaroylagmatine,M+H,C14H21N4O2,1,277.16590190146,,1,
C04498,p-Coumaroylagmatine,M+Na,C14H20N4NaO2,1,299.14784390146,,1,
C04498,p-Coumaroylagmatine,M+2H,C14H22N4O2,2,139.08658895073,,1,
C04498,p-Coumaroylagmatine,2M+H,C28H41N8O4,1,553.3245278029201,,1,
C05131,(1-Ribosylimidazole)-4-acetate,M+H,C10H15N2O6,1,259.09246217749995,,1,
C05131,(1-Ribosylimidazole)-4-acetate,M+Na,C10H14N2NaO6,1,281.07440417749996,,1,
C05131,(1-Ribosylimidazole)-4-acetate,M+2H,C10H16N2O6,2,130.04986908874997,,1,
C05131,(1-Ribosylimidazole)-4-acetate,2M+H,C20H29N4O12,1,517.177648355,,1,
C05768,Coproporphyrinogen I,M+H,C36H45N4O8,1,661.3231903924,,1,
C05768,Coproporphyrinogen I,M+Na,C36H44N4NaO8,1,683.3051323924,,1,
C05768,Coproporphyrinogen I,M+2H,C36H46N4O8,2,331.16523319619995,,1,
C05768,Coproporphyrinogen I,2M+H,C72H89N8O16,1,1321.6391047847999,,1,
C06417,D-Valine,M+H,C5H12NO2,1,118.0862545981,,1,
C06417,D-Valine,M+Na,C5H11NNaO2,1,140.0681965981,,1,
C06417,D-Valine,M+2H,C5H13NO2,2,59.546765299049994,,1,
C06417,D-Valine,2M+H,C10H23N2O4,1,235.16523319619998,,1,
C06418,D-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,
C06418,D-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
C06418,D-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
C06418,D-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
C06420,D-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,,1,
C06420,D-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
C06420,D-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,,1,
C06420,D-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
C07457,Amyl nitrite,M+H,C5H12NO2,1,118.0862545981,,1,
C07457,Amyl nitrite,M+Na,C5H11NNaO2,1,140.0681965981,,1,
C07457,Amyl nitrite,M+2H,C5H13NO2,2,59.546765299049994,,1,
C07457,Amyl nitrite,2M+H,C10H23N2O4,1,235.16523319619998,,1,
C08263,beta-Alaninebetaine,M+H,C6H14NO2,1,132.10190466256,,1,
C08263,beta-Alaninebetaine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
C08263,beta-Alaninebetaine,M+2H,C6H15NO2,2,66.55459033128001,,1,
C08263,beta-Alaninebetaine,2M+H,C12H27N2O4,1,263.19653332512,,1,
C08307,Hordatine A,M+H,C28H39N8O4,1,551.3088777384601,,1,
C08307,Hordatine A,M+Na,C28H38N8NaO4,1,573.2908197384601,,1,
C08307,Hordatine A,M+2H,C28H40N8O4,2,276.15807686923,,1,
C08307,Hordatine A,2M+H,C56H77N16O8,1,1101.61047947692,,1,
C09800,Swertiamarin,M+H,C16H23O10,1,375.12857290476,,1,VF-NPL-QEHF0132xx_2
C09800,Swertiamarin,M+Na,C16H22NaO10,1,397.11051490476,,1,VF-NPL-QEHF0132xx_2
C09800,Swertiamarin,M+2H,C16H24O10,2,188.06792445238,,1,VF-NPL-QEHF0132xx_2
C09800,Swertiamarin,2M+H,C32H45O20,1,749.2498698095201,,1,VF-NPL-QEHF0132xx_2
C11673,Geniposidic acid,M+H,C16H23O10,1,375.12857290476,,1,VF-NPL-QEHF00xxxx_74
C11673,Geniposidic acid,M+Na,C16H22NaO10,1,397.11051490476,,1,VF-NPL-QEHF00xxxx_74
C11673,Geniposidic acid,M+2H,C16H24O10,2,188.06792445238,,1,VF-NPL-QEHF00xxxx_74
C11673,Geniposidic acid,2M+H,C32H45O20,1,749.2498698095201,,1,VF-NPL-QEHF00xxxx_74
C15987,4-Methylaminobutyrate,M+H,C5H12NO2,1,118.0862545981,,1,
C15987,4-Methylaminobutyrate,M+Na,C5H11NNaO2,1,140.0681965981,,1,
C15987,4-Methylaminobutyrate,M+2H,C5H13NO2,2,59.546765299049994,,1,
C15987,4-Methylaminobutyrate,2M+H,C10H23N2O4,1,235.16523319619998,,1,
C16589,2-Oxosuberate,M+H,C8H13O5,1,189.07574948461,,1,
C16589,2-Oxosuberate,M+Na,C8H12NaO5,1,211.05769148461,,1,
C16589,2-Oxosuberate,M+2H,C8H14O5,2,95.041512742305,,1,
C16589,2-Oxosuberate,2M+H,C16H25O10,1,377.14422296922,,1,
C16647,"N,N-Diethylglycine",M+H,C6H14NO2,1,132.10190466256,,1,
C16647,"N,N-Diethylglycine",M+Na,C6H13NNaO2,1,154.08384666256,,1,
C16647,"N,N-Diethylglycine",M+2H,C6H15NO2,2,66.55459033128001,,1,
C16647,"N,N-Diethylglycine",2M+H,C12H27N2O4,1,263.19653332512,,1,
C16744,Spongothymidine,M+H,C10H15N2O6,1,259.09246217749995,,1,
C16744,Spongothymidine,M+Na,C10H14N2NaO6,1,281.07440417749996,,1,
C16744,Spongothymidine,M+2H,C10H16N2O6,2,130.04986908874997,,1,
C16744,Spongothymidine,2M+H,C20H29N4O12,1,517.177648355,,1,
C16963,Gardoside,M+H,C16H23O10,1,375.12857290476,,1,
C16963,Gardoside,M+Na,C16H22NaO10,1,397.11051490476,,1,
C16963,Gardoside,M+2H,C16H24O10,2,188.06792445238,,1,
C16963,Gardoside,2M+H,C32H45O20,1,749.2498698095201,,1,
C18170,3-Acetamidopropanal,M+H,C5H10NO2,1,116.07060453364001,500;560,1,
C18170,3-Acetamidopropanal,M+Na,C5H9NNaO2,1,138.05254653364,500;560,1,
C18170,3-Acetamidopropanal,M+2H,C5H11NO2,2,58.53894026682,500;560,1,
C18170,3-Acetamidopropanal,2M+H,C10H19N2O4,1,231.13393306728,500;560,1,
C19579,gamma-Hydroxy-3-pyridinebutanoate,M+H,C9H12NO3,1,182.08116921766998,,1,
C19579,gamma-Hydroxy-3-pyridinebutanoate,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
C19579,gamma-Hydroxy-3-pyridinebutanoate,M+2H,C9H13NO3,2,91.544222608835,,1,
C19579,gamma-Hydroxy-3-pyridinebutanoate,2M+H,C18H23N2O6,1,363.15506243533997,,1,
C19712,N-Hydroxy-L-phenylalanine,M+H,C9H12NO3,1,182.08116921766998,,1,
C19712,N-Hydroxy-L-phenylalanine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
C19712,N-Hydroxy-L-phenylalanine,M+2H,C9H13NO3,2,91.544222608835,,1,
C19712,N-Hydroxy-L-phenylalanine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
C20807,3-Hydroxy-L-phenylalanine,M+H,C9H12NO3,1,182.08116921766998,,1,
C20807,3-Hydroxy-L-phenylalanine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
C20807,3-Hydroxy-L-phenylalanine,M+2H,C9H13NO3,2,91.544222608835,,1,
C20807,3-Hydroxy-L-phenylalanine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
C21092,D-allo-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,
C21092,D-allo-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
C21092,D-allo-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
C21092,D-allo-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
C21096,L-allo-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,
C21096,L-allo-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
C21096,L-allo-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
C21096,L-allo-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
C21308,(S)-beta-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,,1,
C21308,(S)-beta-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
C21308,(S)-beta-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,,1,
C21308,(S)-beta-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+H,C14H24NO3,1,254.17506960443,,1,
C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+Na,C14H23NNaO3,1,276.15701160443,,1,
C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+2H,C14H25NO3,2,127.59117280221501,,1,
C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",2M+H,C28H47N2O6,1,507.34286320886,,1,
C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+H,C10H15N2O6,1,259.09246217749995,,1,
C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+Na,C10H14N2NaO6,1,281.07440417749996,,1,
C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+2H,C10H16N2O6,2,130.04986908874997,,1,
C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,2M+H,C20H29N4O12,1,517.177648355,,1,
C22141,L-beta-Ethynylserine,M+H,C5H8NO3,1,130.04986908874997,,1,
C22141,L-beta-Ethynylserine,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
C22141,L-beta-Ethynylserine,M+2H,C5H9NO3,2,65.528572544375,,1,
C22141,L-beta-Ethynylserine,2M+H,C10H15N2O6,1,259.09246217749995,,1,