# HG changeset patch # User fgiacomoni # Date 1695817260 0 # Node ID 76872ac24fb24e48cd963b8a1f06a47e12c8bb71 # Parent 8f7546d0b925f19e650b6e7fd8493f538013d428 master branch Updating with tag :CI_COMMIT_TAG - - Fxx diff -r 8f7546d0b925 -r 76872ac24fb2 Dockerfile --- a/Dockerfile Tue Jul 05 12:39:15 2022 +0000 +++ b/Dockerfile Wed Sep 27 12:21:00 2023 +0000 @@ -1,4 +1,4 @@ -#FROM pfem/perlfull +#FROM pfem/< FROM python:3.8-buster # set author @@ -28,7 +28,6 @@ pip install --upgrade pip setuptools && \ pip install planemo numpy && \ pip install -U planemo && \ - #planemo conda_init --conda_prefix "$CONDA" && \ apt-get autoremove -y && \ apt-get clean && \ rm -rf /var/lib/apt/lists/* && \ diff -r 8f7546d0b925 -r 76872ac24fb2 lib/hmdb.pm --- a/lib/hmdb.pm Tue Jul 05 12:39:15 2022 +0000 +++ b/lib/hmdb.pm Wed Sep 27 12:21:00 2023 +0000 @@ -14,6 +14,8 @@ use HTML::Template ; use XML::Twig ; use Text::CSV ; +use URI::Encode ; +use open qw( :std :encoding(UTF-8) ); use Data::Dumper ; @@ -169,9 +171,16 @@ $nbAdducts = scalar( my @adducts = ( split (/,/, $adductString) ) ) ; ## Converting string into http post format - $adductString =~ s/\+/%2B/g ; - $adductString =~ s/,/%20/g ; - $formattedAdductString = $adductString ; +# $adductString =~ s/\+/%2B/g ; +# $adductString =~ s/,/%20/g ; +# $formattedAdductString = $adductString ; + + my $uri = URI::Encode->new( { encode_reserved => 1 } ); + foreach my $adduct (@adducts) { + # &results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa + my $EncodedAdduct = $uri->encode($adduct); + $formattedAdductString .= '&results%5Badduct_type%5D%5B%5D='.$EncodedAdduct ; + } } else { warn "\t[WARN]the adduct type is not defined...It will set to 'Unknown'\n" ; @@ -640,16 +649,19 @@ $mech->add_header('Referer', 'https://www.hmdb.ca/spectra/ms/search'); $mech->add_header('Accept', 'text/html,application/xhtml+xml,application/xml;q=0.9,*/*;q=0.8'); } - ## adduct format is adduct_type=M%2BH%202M%2BH - if ( (!defined $adducts) or ( $adducts eq '') ) { $adducts = 'Unknown' ; } + #&results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa + # Query + #https://hmdb.ca/spectra/ms/generate_csv.csv?results%5Baction%5D=search&results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa&results%5Bauthenticity_token%5D=uN4r4Xme0bl5Lj%2Buv%2BrjebgrdF0oFO7mfxg0T7mHFlHcUSDkVAd%2BRB3qQDzm5fdz3BV4kKX%2F1i2uLOOdvBgK%2FA%3D%3D&results%5Bccs_predictors%5D=&results%5Bccs_tolerance%5D=&results%5Bcommit%5D=Search&results%5Bcontroller%5D=specdb%2Fms&results%5Bms_search_ion_mode%5D=positive&results%5Bquery_masses%5D=175.01&results%5Btolerance%5D=0.05&results%5Btolerance_units%5D=Da&results%5Butf8%5D=%E2%9C%93 + #&results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa my $res = $mech->get( 'https://hmdb.ca/spectra/ms/generate_csv.csv?' .'results%5Baction%5D=search' - .'&results%5Badduct_type%5D%5B%5D='.$adducts + #.'&results%5Badduct_type%5D%5B%5D='.$adducts + .$adducts #.'&results%5Bauthenticity_token%5D=' .'&results%5Bccs_predictors%5D=' .'&results%5Bccs_tolerance%5D=' diff -r 8f7546d0b925 -r 76872ac24fb2 test-data/out_test04.html --- a/test-data/out_test04.html Tue Jul 05 12:39:15 2022 +0000 +++ b/test-data/out_test04.html Wed Sep 27 12:21:00 2023 +0000 @@ -1,1 +1,1 @@ -Galaxy HMDB queries - All results
Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05

ID from inputMass (m/z)Metabolite_NameCompound_IDFormulaCompound MW (Da)AdductAdduct typeAdduct MW (Da)Delta (ppm)InChI IdentifierPredicted LogP (ALOGPS)
mz_00001175.01
4-Hydrazinylpyridine-3-carboxamideHMDB0258083C6H8N4O152.069810894M+Na+175.059029280NONEDATANONEDATA
9-SulfanylpurineHMDB0257842C5H4N4S152.015667319M+Na+175.00488529NONEDATANONEDATA
S-Phenyl thioacetateHMDB0257424C8H8OS152.029586052M+Na+175.01880450NONEDATANONEDATA
"n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"HMDB0255171C7H8N2O2152.058577506M+Na+175.047796216NONEDATANONEDATA
Methyl pyridone carboxamideHMDB0254609C7H8N2O2152.058577506M+Na+175.047796216NONEDATANONEDATA
mz_00002238.19
Ethyl butylacetylaminopropionateHMDB0246904C11H21NO3215.15214354M+Na+238.141362204NONEDATANONEDATA
HexaminolevulinateHMDB0253144C11H21NO3215.15214354M+Na+238.141362204NONEDATANONEDATA
ω-hydroxylaurateHMDB0304547C12H23O3215.165268181M+Na+238.154486149NONEDATANONEDATA
Diethylcarbamazine N-oxideHMDB0060817C10H21N3O2215.163376931M+Na+238.152595157NONEDATANONEDATA
N-NonanoylglycineHMDB0013279C11H21NO3215.152143543M+Na+238.141362204NONEDATANONEDATA
mz_00003420.16
"N-Acetyl-9-aminominocycline, (4R)-"HMDB0259457C20H31NO7397.210052342M+Na+420.1992793NONEDATANONEDATA
Reduced ketanserinHMDB0257133C22H24FN3O3397.180169808M+Na+420.16938822NONEDATANONEDATA
"1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"HMDB0254773C19H17F2N7O397.146264521M+Na+420.13548358NONEDATANONEDATA
6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-oneHMDB0253359C23H24FNO4397.16893642M+Na+420.1581544NONEDATANONEDATA
CI-1044HMDB0250223C23H19N5O2397.153874872M+Na+420.14309340NONEDATANONEDATA
mz_00004780.32
VaniprevirHMDB0259762C38H55N5O9S757.372049545M+Na+780.36126853NONEDATANONEDATA
mz_00005956.25
undec-10-enoyl-CoAHMDB0300959C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
Undec-8-enoyl-CoAHMDB0300958C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
Undec-9-enoyl-CoAHMDB0300957C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
Undec-3-enoyl-CoAHMDB0300956C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
(7E)-Undec-7-enoyl-CoAHMDB0300955C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
mz_000061100.45
UNKNOWNNONEn/an/an/an/an/a0n/an/a
\ No newline at end of file +Galaxy HMDB queries - All results
Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05

ID from inputMass (m/z)Metabolite_NameCompound_IDFormulaCompound MW (Da)AdductAdduct typeAdduct MW (Da)Delta (ppm)InChI IdentifierPredicted LogP (ALOGPS)
mz_00001175.01
DL-Isocitric acid lactoneHMDB0341313C6H6O6174.016437913M+H+175.02371478NONEDATANONEDATA
Pyridin-3-yl sulfateHMDB0304907C5H4NO4S173.986652367M+NH4-H2O+175.01662838NONEDATANONEDATA
TrinitrosotrimethylenetriamineHMDB0259249C3H6N6O3174.050138077M+H+175.057414271NONEDATANONEDATA
Semidehydroascorbic acidHMDB0258226C6H7O6175.024262945M+NH4-H2O+175.046963211NONEDATANONEDATA
"Naphthalene-1,2,4-trione"HMDB0257698C10H6O3174.031694053M+H+175.03897166NONEDATANONEDATA
mz_00002238.19
"N,N-di-n-propyldopamine"HMDB0255249C14H23NO2237.172878985M+H+238.18015541NONEDATANONEDATA
DeacetylmoxisylyteHMDB0250903C14H23NO2237.172878985M+H+238.18015541NONEDATANONEDATA
"(2E,4E)-pentadeca-2,4-dienoic acid"HMDB0340866C15H26O2238.193280077M+NH4-H2O+238.21598109NONEDATANONEDATA
"(6Z,9Z)-pentadeca-6,9-dienoic acid"HMDB0340865C15H26O2238.193280077M+NH4-H2O+238.21598109NONEDATANONEDATA
"(3Z,5Z)-pentadeca-3,5-dienoic acid"HMDB0340864C15H26O2238.193280077M+NH4-H2O+238.21598109NONEDATANONEDATA
mz_00003420.16
Tapentadol-beta-D-glucuronideHMDB0341397C20H31NO7397.210052342M+Na+420.1992793NONEDATANONEDATA
"10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"HMDB0259567C24H21ClN2O3420.1240702M+NH4-H2O+420.1467731NONEDATANONEDATA
"N-Acetyl-9-aminominocycline, (4R)-"HMDB0259457C20H31NO7397.210052342M+Na+420.1992793NONEDATANONEDATA
Pglu-his-pro-gly; Gly-thyrotropin-releasing hormoneHMDB0259129C18H24N6O6420.175732517M+NH4-H2O+420.19843391NONEDATANONEDATA
Reduced ketanserinHMDB0257133C22H24FN3O3397.180169808M+Na+420.16938822NONEDATANONEDATA
mz_00004780.32
VaniprevirHMDB0259762C38H55N5O9S757.372049545M+Na+780.36126853NONEDATANONEDATA
RavtansineHMDB0247402C38H54ClN3O10S779.3218438M+H+780.3291212NONEDATANONEDATA
2-Hydroxypropyl starchHMDB0303342C31H56O22780.326323443M+NH4-H2O+780.34902337NONEDATANONEDATA
"N,N'-Diacetylchitobiosyldiphosphodolichol"HMDB0001196C28H50N2O19P2780.248300452M+NH4-H2O+780.27163NONEDATANONEDATA
3'-Sialyl-3-fucosyllactoseHMDB0006606C29H49NO23779.269536879M+H+780.27681355NONEDATANONEDATA
mz_00005956.25
undec-10-enoyl-CoAHMDB0300959C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
Undec-8-enoyl-CoAHMDB0300958C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
Undec-9-enoyl-CoAHMDB0300957C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
Undec-3-enoyl-CoAHMDB0300956C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
(7E)-Undec-7-enoyl-CoAHMDB0300955C32H54N7O17P3S933.250975475M+Na+956.24019310NONEDATANONEDATA
mz_000061100.45
UNKNOWNNONEn/an/an/an/an/a0n/an/a
\ No newline at end of file diff -r 8f7546d0b925 -r 76872ac24fb2 test-data/out_test04.tabular --- a/test-data/out_test04.tabular Tue Jul 05 12:39:15 2022 +0000 +++ b/test-data/out_test04.tabular Wed Sep 27 12:21:00 2023 +0000 @@ -1,20 +1,24 @@ ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 175.01 280 [4-Hydrazinylpyridine-3-carboxamide] 152.069810894 C6H8N4O [M+Na] 175.059029 HMDB0258083 -mz_00001 175.01 29 [9-Sulfanylpurine] 152.015667319 C5H4N4S [M+Na] 175.004885 HMDB0257842 -mz_00001 175.01 50 [S-Phenyl thioacetate] 152.029586052 C8H8OS [M+Na] 175.018804 HMDB0257424 -mz_00001 175.01 216 ["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0255171 -mz_00001 175.01 216 [Methyl pyridone carboxamide] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0254609 -mz_00002 238.19 204 [Ethyl butylacetylaminopropionate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0246904 -mz_00002 238.19 204 [Hexaminolevulinate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0253144 -mz_00002 238.19 149 [ω-hydroxylaurate] 215.165268181 C12H23O3 [M+Na] 238.154486 HMDB0304547 -mz_00002 238.19 157 [Diethylcarbamazine N-oxide] 215.163376931 C10H21N3O2 [M+Na] 238.152595 HMDB0060817 -mz_00002 238.19 204 [N-Nonanoylglycine] 215.152143543 C11H21NO3 [M+Na] 238.141362 HMDB0013279 +mz_00001 175.01 78 [DL-Isocitric acid lactone] 174.016437913 C6H6O6 [M+H] 175.023714 HMDB0341313 +mz_00001 175.01 38 [Pyridin-3-yl sulfate] 173.986652367 C5H4NO4S [M+NH4-H2O] 175.016628 HMDB0304907 +mz_00001 175.01 271 [Trinitrosotrimethylenetriamine] 174.050138077 C3H6N6O3 [M+H] 175.057414 HMDB0259249 +mz_00001 175.01 211 [Semidehydroascorbic acid] 175.024262945 C6H7O6 [M+NH4-H2O] 175.046963 HMDB0258226 +mz_00001 175.01 166 ["Naphthalene-1,2,4-trione"] 174.031694053 C10H6O3 [M+H] 175.03897 HMDB0257698 +mz_00002 238.19 41 ["N,N-di-n-propyldopamine"] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0255249 +mz_00002 238.19 41 [Deacetylmoxisylyte] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0250903 +mz_00002 238.19 109 ["(2E,4E)-pentadeca-2,4-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340866 +mz_00002 238.19 109 ["(6Z,9Z)-pentadeca-6,9-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340865 +mz_00002 238.19 109 ["(3Z,5Z)-pentadeca-3,5-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340864 +mz_00003 420.16 93 [Tapentadol-beta-D-glucuronide] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0341397 +mz_00003 420.16 31 ["10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"] 420.1240702 C24H21ClN2O3 [M+NH4-H2O] 420.14677 HMDB0259567 mz_00003 420.16 93 ["N-Acetyl-9-aminominocycline, (4R)-"] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0259457 +mz_00003 420.16 91 [Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone] 420.175732517 C18H24N6O6 [M+NH4-H2O] 420.198433 HMDB0259129 mz_00003 420.16 22 [Reduced ketanserin] 397.180169808 C22H24FN3O3 [M+Na] 420.169388 HMDB0257133 -mz_00003 420.16 58 ["1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"] 397.146264521 C19H17F2N7O [M+Na] 420.135483 HMDB0254773 -mz_00003 420.16 4 [6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one] 397.16893642 C23H24FNO4 [M+Na] 420.158154 HMDB0253359 -mz_00003 420.16 40 [CI-1044] 397.153874872 C23H19N5O2 [M+Na] 420.143093 HMDB0250223 mz_00004 780.32 53 [Vaniprevir] 757.372049545 C38H55N5O9S [M+Na] 780.361268 HMDB0259762 +mz_00004 780.32 12 [Ravtansine] 779.3218438 C38H54ClN3O10S [M+H] 780.32912 HMDB0247402 +mz_00004 780.32 37 [2-Hydroxypropyl starch] 780.326323443 C31H56O22 [M+NH4-H2O] 780.349023 HMDB0303342 +mz_00004 780.32 63 ["N,N'-Diacetylchitobiosyldiphosphodolichol"] 780.248300452 C28H50N2O19P2 [M+NH4-H2O] 780.271 HMDB0001196 +mz_00004 780.32 55 [3'-Sialyl-3-fucosyllactose] 779.269536879 C29H49NO23 [M+H] 780.276813 HMDB0006606 mz_00005 956.25 10 [undec-10-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300959 mz_00005 956.25 10 [Undec-8-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300958 mz_00005 956.25 10 [Undec-9-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300957 diff -r 8f7546d0b925 -r 76872ac24fb2 test-data/out_test04.txt --- a/test-data/out_test04.txt Tue Jul 05 12:39:15 2022 +0000 +++ b/test-data/out_test04.txt Wed Sep 27 12:21:00 2023 +0000 @@ -1,20 +1,24 @@ ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 175.01 280 [4-Hydrazinylpyridine-3-carboxamide] 152.069810894 C6H8N4O [M+Na] 175.059029 HMDB0258083 -mz_00001 175.01 29 [9-Sulfanylpurine] 152.015667319 C5H4N4S [M+Na] 175.004885 HMDB0257842 -mz_00001 175.01 50 [S-Phenyl thioacetate] 152.029586052 C8H8OS [M+Na] 175.018804 HMDB0257424 -mz_00001 175.01 216 ["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0255171 -mz_00001 175.01 216 [Methyl pyridone carboxamide] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0254609 -mz_00002 238.19 204 [Ethyl butylacetylaminopropionate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0246904 -mz_00002 238.19 204 [Hexaminolevulinate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0253144 -mz_00002 238.19 149 [ω-hydroxylaurate] 215.165268181 C12H23O3 [M+Na] 238.154486 HMDB0304547 -mz_00002 238.19 157 [Diethylcarbamazine N-oxide] 215.163376931 C10H21N3O2 [M+Na] 238.152595 HMDB0060817 -mz_00002 238.19 204 [N-Nonanoylglycine] 215.152143543 C11H21NO3 [M+Na] 238.141362 HMDB0013279 +mz_00001 175.01 78 [DL-Isocitric acid lactone] 174.016437913 C6H6O6 [M+H] 175.023714 HMDB0341313 +mz_00001 175.01 38 [Pyridin-3-yl sulfate] 173.986652367 C5H4NO4S [M+NH4-H2O] 175.016628 HMDB0304907 +mz_00001 175.01 271 [Trinitrosotrimethylenetriamine] 174.050138077 C3H6N6O3 [M+H] 175.057414 HMDB0259249 +mz_00001 175.01 211 [Semidehydroascorbic acid] 175.024262945 C6H7O6 [M+NH4-H2O] 175.046963 HMDB0258226 +mz_00001 175.01 166 ["Naphthalene-1,2,4-trione"] 174.031694053 C10H6O3 [M+H] 175.03897 HMDB0257698 +mz_00002 238.19 41 ["N,N-di-n-propyldopamine"] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0255249 +mz_00002 238.19 41 [Deacetylmoxisylyte] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0250903 +mz_00002 238.19 109 ["(2E,4E)-pentadeca-2,4-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340866 +mz_00002 238.19 109 ["(6Z,9Z)-pentadeca-6,9-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340865 +mz_00002 238.19 109 ["(3Z,5Z)-pentadeca-3,5-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340864 +mz_00003 420.16 93 [Tapentadol-beta-D-glucuronide] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0341397 +mz_00003 420.16 31 ["10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"] 420.1240702 C24H21ClN2O3 [M+NH4-H2O] 420.14677 HMDB0259567 mz_00003 420.16 93 ["N-Acetyl-9-aminominocycline, (4R)-"] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0259457 +mz_00003 420.16 91 [Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone] 420.175732517 C18H24N6O6 [M+NH4-H2O] 420.198433 HMDB0259129 mz_00003 420.16 22 [Reduced ketanserin] 397.180169808 C22H24FN3O3 [M+Na] 420.169388 HMDB0257133 -mz_00003 420.16 58 ["1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"] 397.146264521 C19H17F2N7O [M+Na] 420.135483 HMDB0254773 -mz_00003 420.16 4 [6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one] 397.16893642 C23H24FNO4 [M+Na] 420.158154 HMDB0253359 -mz_00003 420.16 40 [CI-1044] 397.153874872 C23H19N5O2 [M+Na] 420.143093 HMDB0250223 mz_00004 780.32 53 [Vaniprevir] 757.372049545 C38H55N5O9S [M+Na] 780.361268 HMDB0259762 +mz_00004 780.32 12 [Ravtansine] 779.3218438 C38H54ClN3O10S [M+H] 780.32912 HMDB0247402 +mz_00004 780.32 37 [2-Hydroxypropyl starch] 780.326323443 C31H56O22 [M+NH4-H2O] 780.349023 HMDB0303342 +mz_00004 780.32 63 ["N,N'-Diacetylchitobiosyldiphosphodolichol"] 780.248300452 C28H50N2O19P2 [M+NH4-H2O] 780.271 HMDB0001196 +mz_00004 780.32 55 [3'-Sialyl-3-fucosyllactose] 779.269536879 C29H49NO23 [M+H] 780.276813 HMDB0006606 mz_00005 956.25 10 [undec-10-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300959 mz_00005 956.25 10 [Undec-8-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300958 mz_00005 956.25 10 [Undec-9-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300957 diff -r 8f7546d0b925 -r 76872ac24fb2 wsdl_hmdb.xml --- a/wsdl_hmdb.xml Tue Jul 05 12:39:15 2022 +0000 +++ b/wsdl_hmdb.xml Wed Sep 27 12:21:00 2023 +0000 @@ -1,4 +1,4 @@ - + search by masses on HMDB v5 online LCMS bank @@ -232,7 +232,7 @@ - +