Mercurial > repos > recetox > msp_split

annotate test-data/245TRICHLOROPHENOL.msp @ 0:ae0263faa819 draft default tip

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
author recetox
date Fri, 25 Mar 2022 15:38:00 +0000
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0
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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1 SYNONYM: 2,4,5-TRICHLOROPHENOL
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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2 DB#: JP000009
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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3 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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4 MW: 195.924947756
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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5 FORMULA: C6H3Cl3O
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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6 ACCESSION: JP000009
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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8 LICENSE: CC BY-NC-SA
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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9 INSTRUMENT: VARIAN MAT-44
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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10 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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11 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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12 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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13 INSTRUMENT_TYPE: EI-B
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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14 MS_LEVEL: MS1
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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15 IONIZATION_ENERGY: 70 eV
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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16 ION_TYPE: [M]+*
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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17 IONIZATION_MODE: positive
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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18 LAST_AUTO-CURATION: 1495210336033
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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19 MOLECULAR_FORMULA: C6H3Cl3O
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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20 TOTAL_EXACT_MASS: 195.924947756
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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21 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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22 PRECURSOR_MZ: 0
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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23 PARENT_MASS: 195.92495
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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24 NUM PEAKS: 65
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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25 51.0 2.58
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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26 53.0 14.73
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recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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35 67.0 7.46
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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recetox
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89 202.0 3.15
ae0263faa819 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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