Mercurial > repos > recetox > matchms_formatter

diff test-data/remove_spectra/require_inchi.msp @ 28:8bd942dcf1ad draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:09:44 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/remove_spectra/require_inchi.msp	Thu May 30 18:09:44 2024 +0000
@@ -0,0 +1,27 @@
+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
+NOMINAL_MASS: 526
+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
+