Mercurial > repos > recetox > matchms_networking

diff test-data/remove_spectra/require_smiles.msp @ 25:131baa30af82 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:01:47 +0000
parents 9c12114c7aee
children
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--- a/test-data/remove_spectra/require_smiles.msp	Thu Nov 14 15:14:06 2024 +0000
+++ b/test-data/remove_spectra/require_smiles.msp	Mon Jun 30 13:01:47 2025 +0000
@@ -1,8 +1,8 @@
+COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 FORMULA: C34H54O4
 CASNO: 2000774-54-3
 ID: 36905
 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
-COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 PARENT_MASS: 526.40221
 RETENTION_INDEX: 3353.0
 PUBCHEMID: 236415
@@ -10,21 +10,22 @@
 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
 NUM PEAKS: 14
-189.0       419.62
-203.0       249.77
-216.0       149.86
-262.0       79.93
-276.0       49.95
-393.0       149.86
-423.0       219.8
-453.0       179.84
-466.0       999.0
-526.0       179.84
-527.0       68.94
-528.0       14.29
-529.0       2.1
-530.0       0.2
+189.0	419.62
+203.0	249.77
+216.0	149.86
+262.0	79.93
+276.0	49.95
+393.0	149.86
+423.0	219.8
+453.0	179.84
+466.0	999.0
+526.0	179.84
+527.0	68.94
+528.0	14.29
+529.0	2.1
+530.0	0.2
 
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -35,7 +36,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -45,7 +45,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583