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view test-data/combineAnnotations_combined_annotations.tsv @ 0:df2efceff4cd draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
author tomnl
date Fri, 24 May 2019 09:06:56 -0400
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children 5dd61e94d70d
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"grpid"	"inchikey"	"grp_name"	"mz"	"rt"	"fragmentation_acquistion_num"	"mean_precursor_ion_purity"	"name"	"exact_mass"	"molecular_formula"	"pubchem_cids"	"kegg_ids"	"kegg_drug"	"kegg_brite1"	"kegg_brite2"	"id"	"accession"	"sirius_id"	"sirius_score"	"sirius_wscore"	"metfrag_id"	"metfrag_score"	"metfrag_wscore"	"sm_lpid"	"sm_mid"	"sm_score"	"sm_wscore"	"probmetab_id"	"probmetab_score"	"probmetab_wscore"	"wscore"	"rank"
1	"DHMQDGOQFOQNFH-UHFFFAOYSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"Glycine"	"75.032"	"C2H5NO2"	"750,5257127"	"C00037,D00011"	"D00011"	"Compounds with biological roles [BR:br08001]"	" Peptides"	NA	NA	0	"0"	0	7	0	0	0	0	0	0	0	"0"	0	0	1
1	"HNJBEVLQSNELDL-UHFFFAOYSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"2-Pyrrolidinone"	"85.053"	"C4H7NO"	"12025"	NA	NA	NA	NA	NA	NA	0	"0"	0	2	0	0	0	0	0	0	0	"0"	0	0	1
1	"QQZWEECEMNQSTG-UHFFFAOYSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"ETHYL NITRITE"	"75.032"	"C2H5NO2"	"8026"	NA	NA	NA	NA	NA	NA	0	"0"	0	9	0	0	0	0	0	0	0	"0"	0	0	1
1	"RRUDCFGSUDOHDG-UHFFFAOYSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"Acetohydroxamic acid"	"75.032"	"C2H5NO2"	"1990"	"C06808,D00220"	"D00220"	"Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]"	" G GENITO URINARY SYSTEM AND SEX HORMONES"	NA	NA	0	"0"	0	8	0	0	0	0	0	0	0	"0"	0	0	1
1	"IAZDPXIOMUYVGZ-UHFFFAOYSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"Dimethyl sulfoxide"	"78.014"	"C2H6OS"	"679"	"C11143"	NA	"Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]"	" G GENITO URINARY SYSTEM AND SEX HORMONES"	NA	NA	0	"0"	0	10	1	0.25	0	0	0	0	0	"0"	0	0.25	2
1	"MWFMGBPGAXYFAR-UHFFFAOYSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"Acetone cyanohydrin"	"85.053"	"C4H7NO"	"6406"	"C02659"	NA	NA	NA	NA	NA	0	"0"	0	3	1	0.25	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-CNRUNOGKSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"3-tritiopyrrolidine"	"73.082"	"C4H9N"	"18440991"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-DICFDUPASA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"3,3-dideuteriopyrrolidine"	"73.086"	"C4H9N"	"57608708"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-DYCDLGHISA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"N-deuteropyrrolidine"	"72.08"	"C4H9N"	"12196050"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-HJOWPTDZSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"pyrrolidine-d8"	"79.124"	"C4H9N"	"129715569"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-KHORGVISSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"ACM42403258"	"75.099"	"C4H9N"	"12196049"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-KLRAWXKOSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"1,2,2,3,3,4,4,5,5-nonadeuteriopyrrolidine"	"80.13"	"C4H9N"	"60135501"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-LBPDFUHNSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"(513C)azolidine"	"72.077"	"C4H9N"	"11062297"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-LNLMKGTHSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"3,3,4,4-tetradeuteriopyrrolidine"	"75.099"	"C4H9N"	"57608709"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-MICDWDOJSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"3-deuteriopyrrolidine"	"72.08"	"C4H9N"	"12196046"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-MNYXATJNSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"1-tritiopyrrolidine"	"73.082"	"C4H9N"	"57750053"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-QAOQSSEZSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"2,2,3-trideuteriopyrrolidine"	"74.092"	"C4H9N"	"90927493"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-SMZGMGDZSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"2,2-dideuteriopyrrolidine"	"73.086"	"C4H9N"	"57608710"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-SVYQBANQSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"Pyrrolidine-2,2,3,3,4,4,5,5-d8"	"79.124"	"C4H9N"	"12196044"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-UHFFFAOYSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"PYRROLIDINE"	"71.073"	"C4H9N"	"31268"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-UHFFFAOYSA-O"	"M102T258"	102.091560881174	257.559594	NA	NA	"pyrrolidinium"	"72.081"	"C4H10N+"	"3613359,20463768"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-WFVSFCRTSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"2-deuteriopyrrolidine"	"72.08"	"C4H9N"	"91312985"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
1	"RWRDLPDLKQPQOW-YZRHJBSPSA-N"	"M102T258"	102.091560881174	257.559594	NA	NA	"(514C)azolidine"	"73.077"	"C4H9N"	"53660610"	NA	NA	NA	NA	NA	NA	1	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	2
2	"IAZDPXIOMUYVGZ-BMQYTIHCSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"trideuterio(deuteriomethylsulfinyl)methane"	"82.039"	"C2H6OS"	"90811807"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-CNRUNOGKSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"methylsulfinyl(tritio)methane"	"80.022"	"C2H6OS"	"10103116"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-DICFDUPASA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"dideuterio(methylsulfinyl)methane"	"80.026"	"C2H6OS"	"21022526"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-FIBGUPNXSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"trideuterio(methylsulfinyl)methane"	"81.033"	"C2H6OS"	"90817578"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-KLFIIISESA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"Dimethyl-13C2, d6 sulfoxide, 99 atom % 13C, 99 atom % D"	"86.058"	"C2H6OS"	"76973052"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-KPAILUHGSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"trideuterio(dideuteriomethylsulfinyl)methane"	"83.045"	"C2H6OS"	"12264368"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-MICDWDOJSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"deuterio(methylsulfinyl)methane"	"79.02"	"C2H6OS"	"18594457"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-QDNHWIQGSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"deuteromethyl sulfoxide"	"80.026"	"C2H6OS"	"20719893"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-UHFFFAOYSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"Dimethyl sulfoxide"	"78.014"	"C2H6OS"	"679"	"C11143"	NA	"Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]"	" G GENITO URINARY SYSTEM AND SEX HORMONES"	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-UHFFFAOYSA-O"	"M103T144"	103.054435681307	144.144549	NA	NA	"hydron;methylsulfinylmethane"	"79.022"	"C2H7OS+"	"20151975,22345572"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-VXAPJIEMSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"trideuterio(trideuteriomethylsulfinyl)(113C)methane"	"85.055"	"C2H6OS"	"57247813"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-WFGJKAKNSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"Dimethyl sulfoxide-d6"	"84.052"	"C2H6OS"	"75151"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-ZCWHFVSRSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"Dimethyl sulfoxide-12C2"	"78.014"	"C2H6OS"	"71309204"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
2	"IAZDPXIOMUYVGZ-ZDOIIHCHSA-N"	"M103T144"	103.054435681307	144.144549	NA	NA	"Dimethyl sulfoxide-13C2"	"80.021"	"C2H6OS"	"12206145"	NA	NA	NA	NA	NA	NA	2	"1.0"	0.25	0	0	0	0	0	0	0	0	"0"	0	0.25	1
14	"ISAKRJDGNUQOIC-UHFFFAOYSA-N"	"M113T81"	113.035283604395	80.50932	"604,596,667"	0.824	"Uracil"	"112.027"	"C4H4N2O2"	"1174,5274267"	"C00106,D00027"	"D00027"	"Compounds with biological roles [BR:br08001]"	" Nucleic acids"	1	"PR100037"	0	"0"	0	0	0	0	1	1	0.942265459948335	0.376906183979334	0	"0"	0	0.376906183979334	1
24	"TWBYWOBDOCUKOW-UHFFFAOYSA-N"	"M121T41"	120.968215882206	41.0266044	NA	NA	"Isonicotinic acid"	"123.032"	"C6H5NO2"	"5922"	"C07446"	NA	NA	NA	NA	NA	0	"0"	0	0	0	0	0	0	0	0	6	"0.235"	0.0235	0.0235	1
24	"SIOXPEMLGUPBBT-UHFFFAOYSA-N"	"M121T41"	120.968215882206	41.0266044	NA	NA	"Picolinic acid"	"123.032"	"C6H5NO2"	"1018"	"C10164"	NA	"Phytochemical compounds [BR:br08003]"	" Alkaloids"	NA	NA	0	"0"	0	0	0	0	0	0	0	0	5	"0.24"	0.024	0.024	2
24	"LQNUZADURLCDLV-UHFFFAOYSA-N"	"M121T41"	120.968215882206	41.0266044	NA	NA	"Nitrobenzene"	"123.032"	"C6H5NO2"	"7416"	"C06813"	NA	"Carcinogens [BR:br08008]"	" Group 2B: Possibly carcinogenic to humans"	NA	NA	0	"0"	0	0	0	0	0	0	0	0	4	"0.242"	0.0242	0.0242	3
24	"PVNIIMVLHYAWGP-UHFFFAOYSA-N"	"M121T41"	120.968215882206	41.0266044	NA	NA	"Nicotinate"	"123.032"	"C6H5NO2"	"938,117629482"	"C00253,D00049"	"D00049"	"Compounds with biological roles [BR:br08001]"	" Vitamins and Cofactors"	NA	NA	0	"0"	0	0	0	0	0	0	0	0	3	"0.283"	0.0283	0.0283	4