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annotate test-data/out_test2b.tabular @ 1:52798007c6b2 draft default tip

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Master branch Updating - - Fxx
author fgiacomoni
date Thu, 24 Jan 2019 10:02:05 -0500
parents be582bcd6585
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
1 MASS_Submit DELTA_mass(0.005Da) MASS_Result ENTRY NAME FORMULA MASS PATHWAYS SOURCE MODE TISSUES
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
2 422.0849114 0.0024114 422.0825 C00689 alpha,alpha'-Trehalose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
3 422.0849114 0.0024114 422.0825 C02591 Sucrose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
4 422.0849114 0.0024114 422.0825 C02995 Maltose 6'-phosphate C12H23O14P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
5 422.0849114 0.0024114 422.0825 C04534 6-Phospho-beta-D-glucosyl-(1,4)-D-glucose C12H23O14P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
6 422.0849114 0.0024114 422.0825 C05396 Lactose 6-phosphate C12H23O14P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
7 422.0849114 0.0024114 422.0825 C16688 Sucrose-6-phosphate C12H23O14P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
8 422.0849114 0.0024114 422.0825 C16689 poly-cis-Polyprenyl diphosphate longer by one C5 unit C11H22O7P2 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
9 422.0849114 0.0024114 422.0825 C16690 5-L-Glutamyl-D-glutamyl-peptide C10H16N3O6R 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
10 422.0849114 0.0024114 422.0825 C16691 DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine C10H16N5O8P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
11 422.0849114 0.0024114 422.0825 C18050 beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate C12H23O14P 422.0825 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
12 422.0849114 0.0023704 422.082541 MJ059635 1,1'-Di-myo-inosityl phosphate C12H23O14P 422.082541 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
13 422.0849114 0.0023694 422.082542 MJ059636 alpha,alpha'-Trehalose 6-phosphate C12H23O14P 422.082542 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
14 422.0849114 0.0023694 422.082542 MJ059637 Lactose 6-phosphate C12H23O14P 422.082542 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
15 422.0849114 0.0023694 422.082542 MJ059638 Maltose 6'-phosphate C12H23O14P 422.082542 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
16 422.0849114 0.0023694 422.082542 MJ059639 Sugar 1-phosphate C12H23O14P 422.082542 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
17 422.0849114 0.0023694 422.082542 MetaCyc03484 6-phospho-β-D-glucosyl-(1,4)-D-glucose [] C12H23O14P1 422.082542 NA metacyc NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
18 422.0849114 0.0023694 422.082542 MetaCyc03485 maltose 6'-phosphate [] C12H23O14P1 422.082542 NA metacyc NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
19 422.0849114 0.0023694 422.082542 MetaCyc03486 trehalose 6-phosphate [α,α-trehalose 6-phosphate;] C12H23O14P1 422.082542 4484-88-2 metacyc NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
20 422.0849114 0.0023694 422.082542 MetaCyc03487 sucrose-6-phosphate [sucrose 6F-phosphate;sucrose-6-P;] C12H23O14P1 422.082542 NA metacyc NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
21 422.0849114 0.0023694 422.082542 MetaCyc03488 lactose 6'-phosphate [] C12H23O14P1 422.082542 NA metacyc NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
22 422.0849114 0.0023694 422.082542 MetaCyc03489 6-phospho-β-D-glucosyl-(1,4)-D-glucose [] C12H23O14P1 422.082542 NA metacyc NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
23 422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 http://www.hmdb.ca/metabolites/HMDB01124 HMDB NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
24 422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 http://www.hmdb.ca/metabolites/HMDB06789 HMDB NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
25 422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 HMDB01124 PFEM_hmdb_metabocards_official NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
26 422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 HMDB06789 PFEM_hmdb_metabocards_official NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
27 422.0849114 0.0023614 422.08255 HMDB01124 Trehalose 6-phosphate C12H23O14P 422.08255 NA HMDB2010 NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
28 422.0849114 0.0023614 422.08255 HMDB06789 Lactose 6-phosphate C12H23O14P 422.08255 NA HMDB2010 NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
29 422.0849114 0.0000114 422.0849 C10077 Mangiferin C19H18O11 422.0849 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
30 422.0849114 0.0000114 422.0849 C10089 Norswertianolin C19H18O11 422.0849 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
31 422.0849114 0.0000114 422.0849 C10095 Tripteroside C19H18O11 422.0849 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
32 422.0849114 0.0000114 422.0849 C16979 Isomangiferin C19H18O11 422.0849 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
33 422.0849114 0.0000004 422.084911 MJ059640 1,2,6,8-Tetrahydroxyxanthone; 1-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
34 422.0849114 0.0000004 422.084911 MJ059641 1,2,6,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
35 422.0849114 0.0000004 422.084911 MJ059642 1,3,5,6-Tetrahydroxyxanthone; 3-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
36 422.0849114 0.0000004 422.084911 MJ059643 1,3,5,8-Tetrahydroxyxanthone; 8-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
37 422.0849114 0.0000004 422.084911 MJ059644 1,3,6,7-Tetrahydroxyxanthone; 6-O-?-D-Glucopyranoside C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
38 422.0849114 0.0000004 422.084911 MJ059645 2-Glucosyl-1,3,5,6-tetrahydroxyxanthone C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
39 422.0849114 0.0000004 422.084911 MJ059646 Chrysograyanone C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
40 422.0849114 0.0000004 422.084911 MJ059647 Dilatatin C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
41 422.0849114 0.0000004 422.084911 MJ059648 Isomangiferin C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
42 422.0849114 0.0000004 422.084911 MJ059649 Mangiferin C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
43 422.0849114 0.0000004 422.084911 MJ059650 Nigricanside C19H18O11 422.084911 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
44 18.0105647 0.0000057 18.010559 HMDB02111 Water H2O 18.010559 NA HMDB2010 NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
45 18.0105647 0.0000047 18.01056 HMDB02111 Water H2O 18.01056 http://www.hmdb.ca/metabolites/HMDB02111 HMDB NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
46 18.0105647 0.0000047 18.01056 HMDB02111 Water H2O 18.01056 HMDB02111 PFEM_hmdb_metabocards_official NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
47 18.0105647 0.0000007 18.010564 MJ000004 Water H2O 18.010564 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
48 18.0105647 0.0000007 18.010564 MJ000005 H2O H2O 18.010564 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
49 18.0105647 0.0000003 18.010565 MetaCyc00008 H2O [H20;hydrogen oxide;water;] H2O1 18.010565 7732-18-5 metacyc NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
50 18.0105647 0.0000353 18.0106 C00001 H2O H2O 18.0106 NA KEGG NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
51 535.3181236 0.0036066 535.314517 MJ078445 Labiatamide A C29H45NO8 535.314517 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
52 535.3181236 0.0036066 535.314517 MJ078446 Neoline; O8,O14-Di-Ac, O1-Me C29H45NO8 535.314517 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
53 535.3181236 0.0036066 535.314517 MJ078447 Zygadenine; O3-Ac C29H45NO8 535.314517 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
54 209.987659 0.000604 209.987055 MJ008190 Zinc(II) propanoate C6H10O4Zn 209.987055 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
55 98.952389 no results found
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
56 199.951068 0.003776 199.947292 MJ006975 3-Bromo-4-hydroxybenzaldehyde C7H5BrO2 199.947292 NA MeJP NA NA
be582bcd6585 Master branch Updating - - Fxx
fgiacomoni
parents:
diff changeset
57 199.951068 0.003776 199.947292 MJ006976 3-Bromobenzoic acid C7H5BrO2 199.947292 NA MeJP NA NA