annotate test-data/RP022611_result_all_adducts.tsv @ 9:8dac4cef0a22 draft default tip

"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit c2fc3de462ef4bd1a225c41624b094c3b5874736"
author computational-metabolomics
date Wed, 16 Feb 2022 16:11:55 +0000
parents 856b3761277d
children
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856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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1 name adduct inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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diff changeset
2 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- WQZGKKKJIJFFOK InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 1 -2990.5565 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C1C(C(C(C(O)O1)O)O)O)O 206;5793;6036;18950;64689;79025;81696;185698;439353;439357;439507;439583;439680;441035;441032;441033;441034;444314;448388;448702;451187;451188;451189;452245;455147;657055;1549080;2724488;3000450;3034742;5104362;5319264;6102790;6321330;6323336;6400264;6560213;6971003;6971007;6971016;6971096;6971097;6971098;6992021;6992084;7018164;7043897;7044038;7098663;7098664;7157007;9794056;9815418;9834129;9899007;10035228;10081060;10103794;10130220;10197954;10219674;10219763;10313382;10329946;10899282;10954241;11019447;11030410;11344362;11367383;11412863;11480819;11492034;11571906;11571917;11600783;11651921;11672764;11959770;11970126;12003287;12193653;12285853;12285856;12285861;12285862;12285863;12285866;12285868;12285869;12285870;12285871;12285873;12285877;12285878;12285879;12285885;12285886;12285889;12285890;12285891;12285892;12285893;12285894;16211884;16211941;16211984;16211986;16212959;16212960;16212966;16213546;16213640;16213872;16217112;16219580;21355827;22825318;22836365;22836366;23424086;24802149;24802163;24802281;24892722;42626680;44328781;44328785;46188479;46780441;46897877;50939543;51340651;54445181;54445182;56845432;56845995;57197748;57288387;57483528;57691826;57973135;58070804;58265153;58265160;58265166;58265178;58265190;58265196;58300638;58595959;58594768;58618581;58969552;59034276;59036328;59040622;59083882;59105109;59125088;59146659;59383280;59445439;59503407;59503411;59886072;59965103;60052896;60078648;66629908;67518639;67615000;67615455;67641738;67938791;67944215;67944290;67950444;68167579;68324677;68334110;69528681;70443535;70543261;71309028;71309128;71309129;71309140;71309397;71309503;71309513;71309514;71309671;71309852;71309905;71309908;71309927;71317094;71317095;71317096;71317097;71317182;71777654;75357255;76973265;86278404;87297824;87929779;87931119;88255060;88547603;88974141;89000581;89200515;89332529;89374440;89424182;89742272;89855666;90057933;90159939;90346255;90470917;90472751;90472752;90472753;90472761;90472762;90472770;90473076;90781811;90895196;91057721;92043367;92043446;101015849;101033892;101254308;101254309;101254310;101254311;101254312;101254313;101254314;101254315;101469918;101513786;101718250;101718251;101796201;102089288;102447462;102447463;102601142;102601177;102601371;102601743;102601816;117064633;117064644;117065485;117633116;117768413;117938207;118797420;118797610;118797621;118797622;118855887;118855889;118855904;118855910;118855920;118855925;118924468;121494058;121494046;122360911;122522140;125280077;125280078;125280079;125280080;125309563;125309564;125353406;125363512;125363513;125363514;125363515;126704391 HMDB:(62202);KNApSAcK:(1126);Natural Products:(UNPD148053 UNPD72621 UNPD116684 UNPD119270 UNPD130932 UNPD158921 UNPD83717 UNPD175249 UNPD175204 UNPD191130 UNPD20367 UNPD175399);CHEBI:(37692 37671 37693 63421 37630 27667 72452 4191 4093 37619 15903 80962 37631 17925 37677 15444 37679 27380 4208 18246 16362 28729 37680 18269 4167 37740 59573 59552 27517 28100 37706 83029 28563 28102 37620 37686 37741 86059 4139 37744 68462 37627 28061 37704);KEGG:(C21032 C00221 C00031 C21050 C02209 C01825 C15923 C00936 C00738 C00737 C06465 C06466 C06464 C00984 C00962 C00159 C06467 C01487 C00267 C00124);Plantcyc:(ALPHA-GLUCOSE L-GALACTOSE ALPHA-D-GALACTOSE CPD-12601 CPD-13559 GALACTOSE CPD-15761 CPD-3607 CPD-15762 510-methenyl-thf GLC);YMDB:(894);Biocyc:(CPD-11613 CPD-13428 CPD-11611 CPD-13559 CPD-12844 CPD-15758 CPD-15627 CPD-15759 Alpha-D-Talose CPD-15628 L-SORBOSONE CPD-18461 CPD-15622 CPD-15624 CPD-15625 CPD-15757 CPD-15761 CPD-3607 CPD-15762 CPD-15621)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
3 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- RFSUNEUAIZKAJO InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2 C6H12O6 2 -2992.81068 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C1C(C(C(CO)(O)O1)O)O)O 716;439163;439553;439709;11008518;11105942;11378852;11769129;12306006;12306007;12306010;12306011;12306012;12306013;12306014;12306016;15942891;21581131;24755524;24755531;50990586;58798223;59105060;59642118;59748470;60078501;60109622;66809988;68009591;68015592;69261724;69261935;69261937;71310006;71310036;71529761;89810242;89810768;90159920;90346952;90347094;102193695;117935612 HMDB:(660);KNApSAcK:(1117);Natural Products:(UNPD19574 UNPD185250 UNPD163774 UNPD109385);CHEBI:(48648 48647 48646 28645 37727 49090 48673 37720 37721 48672 49089 49088 48670 37725 29084);KEGG:(C02336 C00095 C01719);Plantcyc:(BETA-D-FRUCTOSE);Biocyc:(CPD-10723 CPD-10729 CPD-15988 CPD-15989 CPD-10730)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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diff changeset
4 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- LKDRXBCSQODPBY InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 C6H12O6 3 -3006.71254 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C1C(C(C(C(CO)(O)O1)O)O)O 3426;24310;439192;439304;439312;440545;441036;441484;2723872;2724552;5317407;6432703;6915737;6971020;6971021;6971099;6992107;10130221;10130228;10154314;10176372;11355843;14408225;15559359;16212688;16213406;16213544;16213545;22814148;24802515;45039313;51340644;51340682;52916942;52916943;57745769;59575442;59875236;71308848;71309127;71309810;71309883;71751872;71752285;89015893;89174364;89333506;89345843;89360325;89360759;89363316;89810855;90472720;90472721;90472746;91329420;91654167;101763542;101763543;102602138;118797422;118797598;118855901;118855902;118855927;119077570;121494037;121494038;121494039;121494041;121494042;125300503;125300504;125300505;125300506;125322958;125322959;125322960;125356688;129275707 HMDB:(1266);Natural Products:(UNPD1409 UNPD51200 UNPD43618 UNPD196486 UNPD14140 UNPD69968);CHEBI:(48645 48678 48677 10295 37728 37729 49092 37719 49091 48674 4249 37714 37715);HSDB:(7660-25-5);KEGG:(C08356 C05003 C00764 C00247 C06468 C00795);Plantcyc:(CPD-10726);YMDB:(204);Biocyc:(CPD-15986 CPD-10728 CPD-15987 CPD-10726 CPD-10727 CPD-10725)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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diff changeset
5 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- BJHIKXHVCXFQLS InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 C6H12O6 4 -3015.06916 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C(C(C(C(=O)CO)O)O)O)O 1101;5984;6904;90008;92092;107428;5460024;10965117;11458041;11961810;15559364;15559365;15559366;15559367;15975980;56846514;71310259;87203108;87883498;88364517;89357936;90194848;90471261;100938761;100938762;100938763;100938764;100938765;101274261;102026061;102525471;126737088 HMDB:(62538);KNApSAcK:(33848);Natural Products:(UNPD157348 UNPD11673 UNPD28362 UNPD42482);CHEBI:(13172 13022 134275 47693 27605 37724 27922);HSDB:(87-79-6);KEGG:(C21523 C10906 C01452);Plantcyc:(CPD-9570 CPD-15616 PSICOSE CPD-15382 TAGATOSE);YMDB:(657);Biocyc:(CPD-15825 PSICOSE)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
6 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- GZCGUPFRVQAUEE InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 C6H12O6 5 -3017.53465 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(=O)C(C(C(C(CO)O)O)O)O 24749;64731;80127;82308;84996;90173;94780;99459;102190;102288;107526;111112;111123;111317;134512;161658;165139;165171;165863;166991;167792;168037;169509;187891;3037556;3086538;5460248;6451569;10910141;10954115;11229130;11355844;11745248;11805319;12305796;12305797;12305799;12305800;12305811;15977259;16057040;21183545;45109778;53462839;53462852;53462878;56846079;56846519;56846584;57449163;57557846;58654615;58654624;60078498;60101813;66509130;71309394;71309492;71309493;71310055;71310073;71434190;71777455;76973373;87109007;87228435;87228929;87229000;87355288;88034483;88353328;89242343;89317890;89327884;89327885;89472723;89623639;90132269;90273086;90472355;90472363;92023398;92043770;92044000;100917967;101117002;101117003;101129024;101129025;101129026;101129027;101248541;101261456;101265967;101446815;101719777;101728293;101728294;102505103;102601198;102601265;102601267;102601589;102601778;102602086;119077284;119078796;126664755 HMDB:(62473);Natural Products:(UNPD142849 UNPD3363 UNPD7578 UNPD95755 UNPD35192 UNPD45514);CHEBI:(37681 37695 28385 37617 28014 37675 33917 86058 37701 37746 17118 37626 68461);HSDB:(50-99-7);KEGG:(C01582);Plantcyc:(CPD-15373 CPD-15374 CPD-15590);YMDB:(789);Biocyc:(CPD-7409 CPD-15626 CPD-7408 CPD-9728 UDP-GLACTOSE CPD1G-120 CPD-15629 CPD1G-2 CPD-9327 4-AMINO-BUTYRALDEHYDE CPD-7420 CPD-15590 CPD1F-130 CHOLESTEROL_ESTER CPD-15756 4-TOLUENESULFONATE CPD1F-98 DEMETHYLMENAQUINONE UBIQUINONE-9 CPD-7419 ACETONE CPD1F-129 PARATHION CPD-15383 IRON-CHELATE CPD-15760 CPD-15620 VITAMIN_K_2)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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7 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- CDAISMWEOUEBRE InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H C6H12O6 6 -3046.13844 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C1(C(C(C(C(C1O)O)O)O)O)O 892;11973225;12302985;53714837;68591801;90768658;91019724;100996307;100996308 HMDB:(34220);KNApSAcK:(1164);Natural Products:(UNPD40912 UNPD103126 UNPD106247 UNPD16776 UNPD54610 UNPD50920 UNPD136396 UNPD185125 UNPD191761);CHEBI:(27374 17268 27372 24848 25492 23927 27987 23311 10642 22357);KEGG:(C19891 C06153 C00137 C06151 C06152);Plantcyc:(MYO-INOSITOL CPD-8052 CPD-8059 CPD-8050);YMDB:(173);Biocyc:(CPD-8055 CPD-8054 CPD-8053 CPD-8059 CPD-8061 CPD-8060)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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8 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- KEQUNHIAUQQPAC InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2 C6H12O6 7 -3051.24166 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C1(COC(CO)(CO1)O)O)O 2723627;4180364;13560352;40503129;124202832 HMDB:(32222)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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9 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M-H]- YGMNHEPVTNXLLS InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12) C6H12O6 8 -3052.67808 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C(C(CO)O)O)C(C(=O)O)O 10350;152990;5289313;14122626;15560246;21596764;21596765;21596766;21596767;21596768;21596769;21596770;58966097;88049798;89007240;89391706;101963537;101963539 HMDB:(346)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
10 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+HCOO]- KZVAAIRBJJYZOW InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2 C5H10O4 1 -3022.92117 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C1C(C(CO1)O)O)O 952;104501;10931473;12444980;12444981;12444982;12444983;12444984;45254006;53947339;54022353;54360137;57116266;57212685;57224994;57249592;57298976;68034339;70137932;90700823;118067893;126611603 HMDB:(1292)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
11 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+HCOO]- CJXCLBPFKGZXJP InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9/h3-4,6-7H,2H2,1H3,(H,8,9)/p-1 C5H10O4 2 -3023.85117 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- CCC(C(C(=O)O)O)O 20848965;20848966;55300746;55303824;88626871;92436357 HMDB:(421)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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12 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+HCOO]- PDWIQYODPROSQH InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2 C5H10O4 3 -3025.24996 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C1C(C(CO)OC1O)O 345751;439576;9828112;9855484;10975537;11367008;11658300;11908474;22833604;25796535;45038839;58618535;59016537;59620653;68004209;68034341;68045634;68253592;70679306;89218301;91205052;119077186;124356137 HMDB:(3224);CHEBI:(90761);KEGG:(C01801)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
13 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+HCOO]- KMZHZAAOEWVPSE InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3 C5H10O4 4 -3063.70008 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- CC(=O)OCC(CO)O 33510;6993818;6999061 HMDB:(12485);Natural Products:(UNPD115118);HSDB:(26446-35-5)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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14 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+HCOO]- AOWPAWLEXIYETE InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8) C5H10O4 5 -3075.29598 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- CC(C(C)(C(=O)O)O)O 301941;10986275;12600066;71695576;71695577 HMDB:(29576);Natural Products:(UNPD143821 UNPD15807 UNPD95601 UNPD85304)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
15 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+HCOO]- JTEYKUFKXGDTEU InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8) C5H10O4 6 -3081.55551 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- CC(C)(C(C(=O)O)O)O 677;440279;21933884;23615351;53973411;53973412;89565436 HMDB:(12141);KNApSAcK:(19678);Natural Products:(UNPD3564);CHEBI:(15689 49072 15684 11424);KEGG:(C04039 C04272);Plantcyc:(CPD-13357);YMDB:(1070);Biocyc:(CPD-13357)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
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diff changeset
16 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+CH3COO]- UFYGCFHQAXXBCF InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) C4H8O4 1 -2999.8103 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(CO)C(C(=O)O)O 192742;7019449;7019450;9898817;21868134 HMDB:(360);CHEBI:(86348)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
17 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+CH3COO]- UQPHVQVXLPRNCX InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2 C4H8O4 2 -3004.20308 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C(C(=O)CO)O)O 162406;5460032;5460177 HMDB:(6293);Natural Products:(UNPD106799 UNPD27359);CHEBI:(27913 16023 23958);KEGG:(C02045 C02022);Plantcyc:(D-ERYTHRULOSE ERYTHRULOSE);Biocyc:(D-ERYTHRULOSE ERYTHRULOSE)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
18 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+CH3COO]- LOUGYXZSURQALL InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8) C4H8O4 3 -3006.4083 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- CC(C(C(=O)O)O)O 250402;10964471;13120899;13120900;13120901;19827131;20848986;20849185;20849186;57690457;57690460;88626574;88627063 HMDB:(2453);CHEBI:(86347 86391)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
19 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+CH3COO]- DZAIOXUZHHTJKN InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8) C4H8O4 4 -3008.82318 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C(C(CO)O)C(=O)O 150929;10920498;11400753;22320917;22842605;58067869 HMDB:(337);Natural Products:(UNPD130472);CHEBI:(86371);Biocyc:(CPD-16714)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
20 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+CH3COO]- FMAORJIQYMIRHF InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2 C4H8O4 5 -3052.47373 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- C1C(C(C(O)O1)O)O 101562;439574;441031;4475714;10219421;10464337;12308911;20055052;20056706;21581149;21581150;24802123;36688093;89467333;89810651;90472722;90478203;91746266;118855922;122359830;125365294;125365295 HMDB:(2649);CHEBI:(132185);KEGG:(C01796 C06463)
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents:
diff changeset
21 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- [M+CH3COO]- DGADNPLBVRLJGD InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7) C4H8O4 6 -3072.91165 D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- CC(CO)(C(=O)O)O 560781;9543155;53758262;55300053;86306358;86306359 HMDB:(2601);CHEBI:(36532 19315)