Mercurial > repos > recetox > recetox_msfinder

diff test-data/test.msp @ 0:7cda9aef13f3 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923
author recetox
date Tue, 13 Dec 2022 13:26:29 +0000
parents
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test.msp	Tue Dec 13 13:26:29 2022 +0000
@@ -0,0 +1,104 @@
+NAME: Acetylserotonin_2TMS isomer 2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2520.736
+PRECURSORMZ: 362.18381
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H30N2O2Si2
+INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N
+INCHI: 
+SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 84
+73.04681	6882
+74.04642	3441
+76.01821	5005
+77.02173	4634
+78.03387	2401
+78.91781	4925
+79.04164	36910
+80.91575	12768
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+95.93922	1565
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+104.06204	1384
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+106.89473	3073
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+227.02208	14828
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+240.94661	1761
+254.96269	2484
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+273.14221	1338
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+306.13388	4148
+328.98126	2010
+345.1445	7128
+360.16812	2877
+362.18381	10542
+363.18671	4306
\ No newline at end of file