Mercurial > repos > recetox > isolib
diff test-data/test2.msp @ 5:964b4559eb1b draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
author | recetox |
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date | Thu, 15 May 2025 16:42:56 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test2.msp Thu May 15 16:42:56 2025 +0000 @@ -0,0 +1,693 @@ +NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C8H6Cl2O3 +charge: -1 +ionization_mode: negative +precursor_mz: 218.962123412 +retention_time: 484.2 +Num Peaks: 18 +218.962123019909 0.522497733874767 +219.965477859909 0.0452095481852623 +219.966339899909 0.000597098365645753 +219.968399765909 0.000300470751114369 +220.959172909909 0.334354410483747 +220.966368799909 0.00322118855150998 +220.968832699909 0.00171140966293144 +221.962527749909 0.028930291658151 +221.963389789909 0.000382092512757472 +221.965449655909 0.000192275897756397 +221.969723639909 0.000278716001222334 +222.956222799909 0.053489644338213 +222.963418689909 0.00206128855566531 +222.965882589909 0.00109515760901421 +223.959577639909 0.00462823567709596 +223.966773529909 0.000178354695607956 +224.960468579909 0.000329762635885211 +224.962932479909 0.000175202088453698 + +NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C9H15N3O1 +charge: -1 +ionization_mode: negative +precursor_mz: 180.1142361 +retention_time: 451.8 +Num Peaks: 10 +180.114235677909 0.894221400895406 +181.111270637909 0.00980057177905359 +181.117590517909 0.0870449013506799 +181.118452557909 0.000340631867778957 +181.120512423909 0.00143986203957616 +182.114625477909 0.000954002893280967 +182.118481457909 0.00183761928670227 +182.120945357909 0.00376581600910654 +182.123867263909 0.000140158409391675 +183.121836297909 0.000178876718194106 + +NAME: 3,5,6-Trichloro-2-pyridinol (M-H) +msLevel: MS1 +PRECURSORTYPE: [M-H]- +FORMULA: C5H2Cl3N1O1 +charge: -1 +ionization_mode: negative +precursor_mz: 195.912920724 +retention_time: 499.2 +Num Peaks: 19 +195.912920371909 0.409514855421874 +196.909955331909 0.00149607980422299 +196.916275211909 0.0221460070404026 +196.917137251909 0.000155994712210985 +197.909970261909 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