diff test-data/filtering/require_smiles_out.msp @ 11:ae45992f969e draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/filtering/require_smiles_out.msp	Thu Oct 12 13:29:16 2023 +0000
@@ -0,0 +1,41 @@
+FORMULA: C13H9ClFeO4Si
+CASNO: 2000570-99-8
+ID: 2011
+COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real!
+COMPOUND_NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex
+PARENT_MASS: 347.930801
+PUBCHEMID: 10970124
+NOMINAL_MASS: 348
+SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
+NUM PEAKS: 3
+292.0       999.0
+314.0       118.89
+348.0       734.24
+
+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
+