annotate test-data/MS1_annotations.csv @ 0:7f84a8a5edde draft default tip

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

id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,peak_id
C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.5232473824191379,,,0.3180838666706876,,1
C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.5232473824191379,,,0.3180838666706876,,1
C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.5232473824191379,,,0.3180838666706876,,1
Unknown,Unknown,,,,,,3.0,,,0.04574839998793704,,1
C00148,L-Proline,C10H19N2O4,2M+H,231.13393306728,1,35;55,-1.1247473555160623,,,0.3145378636708285,,501
C00763,D-Proline,C10H19N2O4,2M+H,231.13393306728,1,,-1.1247473555160623,,,0.3145378636708285,,501
C18170,3-Acetamidopropanal,C10H19N2O4,2M+H,231.13393306728,1,500;560,-1.1247473555160623,,,0.3145378636708285,,501
Unknown,Unknown,,,,,,3.0,,,0.05638640898751447,,501
Unknown,Unknown,,,,,,3.0,,,1,1,2
Unknown,Unknown,,,,,,3.0,,,1,1,2407
C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-2.171278112469359,,,0.10654352762185176,,3
C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3
Unknown,Unknown,,,,,,3.0,,,0.0411082514033339,,3
Unknown,Unknown,,,,,,3.0,,,1,1,2015
C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.2505435832647704,,,0.45629284154229943,,4
C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.2505435832647704,,,0.45629284154229943,,4
Unknown,Unknown,,,,,,3.0,,,0.08741431691540112,,4
C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,120;160,-0.9418144439136233,,,0.2401062666341187,,999
C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,,-0.9418144439136233,,,0.2401062666341187,,999
C03263,Coproporphyrinogen III,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999
C05768,Coproporphyrinogen I,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999
Unknown,Unknown,,,,,,3.0,,,0.03957493346352525,,999
Unknown,Unknown,,,,,,3.0,,,1,1,2582
Unknown,Unknown,,,,,,3.0,,,1,1,2954
C01957,Secologanate,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398
C09800,Swertiamarin,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398
C11673,Geniposidic acid,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398
C16963,Gardoside,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398
C00079,L-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,120;160,-2.1912163112556495,,,0.07890449704227288,0.09672265812976096,4398
C02265,D-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,,-2.1912163112556495,,,0.07890449704227288,0.07737812650380876,4398
Unknown,Unknown,,,,,,3.0,,,0.03103831558850615,0.030437893910988,4398
C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.2116597442118062,,,0.08938513749355873,,5
C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
Unknown,Unknown,,,,,,3.0,,,0.016763487570854132,,5
Unknown,Unknown,,,,,,3.0,,,1,1,2169
C00123,L-Leucine,C12H27N2O4,2M+H,263.19653332512,1,70;110,-0.6839950273744673,,,0.08968478708873068,0.10964755446662842,2262
C00407,L-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C01570,D-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C01933,L-Norleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C02378,6-Aminohexanoate,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C02486,(3R)-beta-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C06418,D-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C08263,beta-Alaninebetaine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C16647,"N,N-Diethylglycine",C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C21092,D-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
C21096,L-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
Unknown,Unknown,,,,,,3.0,,,0.01346734202396253,0.013172009800343899,2262
C01877,4-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
C01879,5-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,50;90,-1.0894955217565612,,,0.10897775351467592,,6
C02237,5-Oxo-D-proline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
C05131,(1-Ribosylimidazole)-4-acetate,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
C16744,Spongothymidine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
C22141,L-beta-Ethynylserine,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
Unknown,Unknown,,,,,,3.0,,,0.019200218367916987,,6
C01877,4-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
C01879,5-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,50;90,-0.5572431507691273,,,0.10934932622184204,,33
C02237,5-Oxo-D-proline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
C05131,(1-Ribosylimidazole)-4-acetate,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
C16744,Spongothymidine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
C22141,L-beta-Ethynylserine,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
Unknown,Unknown,,,,,,3.0,,,0.01585606400342151,,33
C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.4319880038362247,,,0.10853687713038368,,8
C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
Unknown,Unknown,,,,,,3.0,,,0.02316810582654676,,8
Unknown,Unknown,,,,,,3.0,,,1,1,3044
C08307,Hordatine A,C28H40N8O4,M+2H,276.15807686923,2,,-0.6031662439992381,,,0.8001426388917695,,9
C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NNaO3,M+Na,276.15701160443,1,,3.2542920594118643,,,0.08245153058258288,,9
Unknown,Unknown,,,,,,3.0,,,0.11740583052564758,,9
C08307,Hordatine A,C28H39N8O4,M+H,551.3088777384601,1,,-1.0501163385127417,,,0.8525755147970528,0.8525755147970528,1330
Unknown,Unknown,,,,,,3.0,,,0.1474244852029472,0.1474244852029472,1330
C00082,L-Tyrosine,C9H12NO3,M+H,182.08116921767,1,50;90,-1.127066960830867,,,0.12225722517881775,,10
C03290,L-threo-3-Phenylserine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
C06420,D-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
C19712,N-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
C20807,3-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
C21308,(S)-beta-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
Unknown,Unknown,,,,,,3.0,,,0.021942198569457998,,10
C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.1934919516598708,,,0.08939961938581567,,19
C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
Unknown,Unknown,,,,,,3.0,,,0.01660418675602744,,19
C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.7084794667090921,,,0.31732884449735516,0.4648341180662727,90
C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.7084794667090921,,,0.31732884449735516,0.23241705903313634,90
C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.7084794667090921,,,0.31732884449735516,0.23241705903313634,90
Unknown,Unknown,,,,,,3.0,,,0.048013466507934414,0.07033176386745463,90
C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.168621195337573,,,0.10889306818646385,0.13250900714547656,598
C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
Unknown,Unknown,,,,,,3.0,,,0.019962386321825242,0.01943334712347334,598
C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.6585098810914435,,,0.31755854037471093,0.4653271513560653,992
C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.6585098810914435,,,0.31755854037471093,0.23266357567803264,992
C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.6585098810914435,,,0.31755854037471093,0.23266357567803264,992
Unknown,Unknown,,,,,,3.0,,,0.04732437887586711,0.06934569728786952,992
Unknown,Unknown,,,,,,3.0,,,1,1,2759
C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.8260653495714844,,,0.46350041197047365,0.6033199300299021,3460
C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.8260653495714844,,,0.46350041197047365,0.30165996501495107,3460
Unknown,Unknown,,,,,,3.0,,,0.07299917605905273,0.09502010495514683,3460
C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.9440763195286457,,,0.46189826833360753,0.6006082157298959,3512
C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.9440763195286457,,,0.46189826833360753,0.30030410786494793,3512
Unknown,Unknown,,,,,,3.0,,,0.07620346333278501,0.09908767640515627,3512
C00082,L-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,50;90,-0.7813063051271507,,,0.12262419566264932,0.1487210449495498,3849
C03290,L-threo-3-Phenylserine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
C06420,D-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
C19579,gamma-Hydroxy-3-pyridinebutanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
C19712,N-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
C20807,3-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
C21308,(S)-beta-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
Unknown,Unknown,,,,,,3.0,,,0.019006434698805603,0.018441103332971248,3849
C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.104836161281323,,,0.45924063672251225,0.5961224674898229,3897
C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.104836161281323,,,0.45924063672251225,0.29806123374491145,3897
Unknown,Unknown,,,,,,3.0,,,0.08151872655497557,0.10581629876526565,3897