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diff test-data/out_test02.txt @ 24:d8e2ede293a6 draft

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Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
author fgiacomoni
date Thu, 19 May 2022 14:41:34 +0000
parents 453fbe98925a
children 8f7546d0b925
line wrap: on
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--- a/test-data/out_test02.txt	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test02.txt	Thu May 19 14:41:34 2022 +0000
@@ -1,27 +1,27 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	7.02080998	68	[Beryllium]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
-mz_00002	75.05547146	2	[glycinamide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
-mz_00002	75.05547146	2	[N-Nitrosodimethylamine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0031419
-mz_00002	75.05547146	2	[Acetylhydrazine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
-mz_00002	75.05547146	2	[Creatine]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0000064
-mz_00002	75.05547146	2	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
+mz_00001	7.02080998	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00002	75.05547146	2	[O-Methylisourea]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255861
+mz_00002	75.05547146	2	[N-Propyl-N-nitrosourea]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0255236
+mz_00002	75.05547146	2	[N-METHYL-N-FORMYLHYDRAZINE]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255179
+mz_00002	75.05547146	2	[Asparaginamide]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0248665
+mz_00002	75.05547146	2	[N'-Hydroxyethanimidamide]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0243752
+mz_00003	75.08059797	2	["Propan-2,2-diyl"]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0251402
+mz_00003	75.08059797	5	[Methylene]	14.015650064	CH2	[M+IsoProp+H]	75.08099	HMDB0249629
+mz_00003	75.08059797	2	[Cyclopropane]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0250673
 mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0000250
-mz_00003	75.08059797	1	[Ethanol]	46.041864814	C2H6O	[2M+H-H2O]	75.08053	HMDB0000108
-mz_00003	75.08059797	2	[2-Methylpropan-2-ol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0031456
-mz_00003	75.08059797	2	[1-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0004327
-mz_00003	75.08059797	2	["1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether"]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0062326
-mz_00004	76.03942694	2	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0000191
-mz_00004	76.03942694	2	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0031239
-mz_00004	76.03942694	2	[Iminodiacetic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0011753
-mz_00004	76.03942694	2	[Glycine]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0000123
-mz_00004	76.03942694	2	[Acetohydroxamic Acid]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0014691
-mz_00005	76.07584477	2	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00005	76.07584477	2	[N-monomethylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
-mz_00005	76.07584477	2	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00005	76.07584477	2	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00005	76.07584477	2	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031558
-mz_00006	76.07593168	3	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00006	76.07593168	3	[N-monomethylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
-mz_00006	76.07593168	3	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00006	76.07593168	3	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00006	76.07593168	3	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031558
+mz_00003	75.08059797	2	[Propylene]	42.046950192	C3H6	[M+CH3OH+H]	75.080439	HMDB0256839
+mz_00004	76.03942694	5	[Glutamic acid diethyl ester]	203.115758031	C9H17NO4	[M+2H+Na]	76.039843	HMDB0252807
+mz_00004	76.03942694	2	[Methylcarbonyloxy]	58.005479304	C2H2O2	[M+NH4]	76.039302	HMDB0249651
+mz_00004	76.03942694	2	[o-Acetylhydroxylamine]	75.032028405	C2H5NO2	[M+H]	76.039304	HMDB0248304
+mz_00004	76.03942694	2	[2-Hydroxyacetamide]	75.032028405	C2H5NO2	[M+H]	76.039304	HMDB0245149
+mz_00004	76.03942694	5	[1-Carboxyethylisoleucine]	203.115758031	C9H17NO4	[M+2H+Na]	76.039843	HMDB0242158
+mz_00005	76.07584477	2	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
+mz_00005	76.07584477	2	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
+mz_00005	76.07584477	2	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
+mz_00005	76.07584477	2	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637
+mz_00005	76.07584477	2	[Methyl vinyl ether]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0254619
+mz_00006	76.07593168	3	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
+mz_00006	76.07593168	3	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
+mz_00006	76.07593168	3	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
+mz_00006	76.07593168	3	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637
+mz_00006	76.07593168	3	[Methyl vinyl ether]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0254619