Mercurial > repos > recetox > matchms_convert
diff test-data/split/num-chunks/chunk_1.msp @ 0:f0ad1b8685fd draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
author | recetox |
---|---|
date | Tue, 02 May 2023 10:15:50 +0000 |
parents | |
children | b9cc12600553 |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Tue May 02 10:15:50 2023 +0000 @@ -0,0 +1,373 @@ +SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +FORMULA: C6H4N2O5 +ACCESSION: JP000002 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 + +SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000004 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 + +SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000006 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 + +SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000008 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 + +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000010 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +