annotate test-data/MS1_DB.csv @ 0:6a23970e8093 draft default tip

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

id,name,formula,inchi,smiles,RT,adductsPos,adductsNeg,description,pk,MS2,reactions
C00079,L-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,120;160,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005501_1,R00686 R00688 R00689 R00690 R00691 R00692 R00693 R00694;R00695 R00697 R00698 R00699 R01375 R01376 R01795 R03660;R06744 R07211 R08463 R08652 R08690 R09535 R09578 R09579;R10286 R10287 R10495 R10499 R10729 R11068 R11918
C00082,L-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",,50;90,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005601_1,R00031 R00728 R00729 R00730 R00731 R00732 R00733 R00734;R00735 R00736 R00737 R00739 R01795 R01815 R02078 R02918;R03539 R04730 R05671 R06626 R06751 R07211 R07212 R08825;R09254 R09521 R09830 R10059 R10246 R10671 R10964 R10968;R11366 R11917 R12150 R12161
C00114,Choline,C5H14NO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01021 R01022 R01023 R01025 R01026 R01027 R01028 R01029;R01030 R01310 R02381 R02542 R03075 R05739 R05794 R06871;R07377 R07386 R07409 R08212 R08557 R08558 R10285
C00123,L-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",,70;110,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01088 R01089 R01090 R01091 R02552 R03657 R08411 R08664;R10944
C00148,L-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",,35;55,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxx_7,R00135 R00671 R01246 R01248 R01249 R01251 R01252 R01253;R01255 R03661 R06746 R09572 R09650 R10507 R10661 R11594;R12056
C00183,L-Valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,40;70,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxxx_11,R01212 R01214 R01215 R01434 R01437 R02200 R03665 R04870;R08663 R10031 R10941 R10942
C00407,L-Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec3xxxxx_2,R02196 R02197 R02199 R02200 R03656 R06726 R09344 R09403;R10027 R10723 R10943 R11078 R11723
C00431,5-Aminopentanoate,C5H11NO2,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec128577_1,R02273 R02274 R02276 R02825
C00719,Betaine,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec107xxx_1,R02565 R02566 R02821 R07228 R07244 R08211 R08212 R10061;R10062
C00763,D-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01255 R02825 R02894 R02895 R09496
C01570,D-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C01799,D-Norvaline,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C01826,L-Norvaline,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxxx_35,R03732
C01877,4-Oxoproline,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03290 R03292
C01879,5-Oxoproline,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",,50;90,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec38257_1,R00251 R02743 R03749 R08910 R11861 R11862
C01933,L-Norleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec59716_1,R03053
C01957,Secologanate,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R05833 R05834
C02237,5-Oxo-D-proline,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec36931_1,R01583
C02265,D-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00686 R01374 R01582 R03903
C02378,6-Aminohexanoate,C6H13NO2,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00059 R05356 R05507 R10975
C02486,(3R)-beta-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01091
C03263,Coproporphyrinogen III,C36H44N4O8,"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03197 R03220 R04178 R06895
C03290,L-threo-3-Phenylserine,C9H11NO3,"InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01766
C03571,2-Amino-2-methylbutanoate,C5H11NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03291 R03293 R03295 R04443 R04444 R04445
C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R02280 R04221 R04446 R04447 R11428
C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00739
C04498,p-Coumaroylagmatine,C14H20N4O2,"InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01617
C05131,(1-Ribosylimidazole)-4-acetate,C10H14N2O6,"InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R04479
C05768,Coproporphyrinogen I,C36H44N4O8,"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R04972 R04973
C06417,D-Valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C06418,D-Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C06420,D-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C07457,Amyl nitrite,C5H11NO2,"InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C08263,beta-Alaninebetaine,C6H13NO2,"InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C08307,Hordatine A,C28H38N8O4,"InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C09800,Swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,VF-NPL-QEHF0132xx_2,
C11673,Geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,VF-NPL-QEHF00xxxx_74,R05899 R05900
C15987,4-Methylaminobutyrate,C5H11NO2,"InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R07515 R10101 R10102
C16589,2-Oxosuberate,C8H12O5,"InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R08215 R08328
C16647,"N,N-Diethylglycine",C6H13NO2,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R08300
C16744,Spongothymidine,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C16963,Gardoside,C16H22O10,"InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C18170,3-Acetamidopropanal,C5H9NO2,"InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)",,500;560,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03899 R09074
C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H11NO3,"InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R09439 R09440
C19712,N-Hydroxy-L-phenylalanine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R09579 R09580
C20807,3-Hydroxy-L-phenylalanine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R10729
C21092,D-allo-Isoleucine,C6H13NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11078
C21096,L-allo-Isoleucine,C6H13NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11084
C21308,(S)-beta-Tyrosine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11366 R11367
C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11930
C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/t5-,6+,8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
C22141,L-beta-Ethynylserine,C5H7NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,