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comparison test-data/remove_spectra/require_smiles.msp @ 23:6864944b00fd 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 13:02:23 +0000
parents 072c7a101da6
children
comparison
equal deleted inserted replaced
22:ea6c5636c0cf 23:6864944b00fd
1 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
1 FORMULA: C34H54O4 2 FORMULA: C34H54O4
2 CASNO: 2000774-54-3 3 CASNO: 2000774-54-3
3 ID: 36905 4 ID: 36905
4 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| 5 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|
5 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
6 PARENT_MASS: 526.40221 6 PARENT_MASS: 526.40221
7 RETENTION_INDEX: 3353.0 7 RETENTION_INDEX: 3353.0
8 PUBCHEMID: 236415 8 PUBCHEMID: 236415
9 NOMINAL_MASS: 526 9 NOMINAL_MASS: 526
10 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 10 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
11 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 11 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
12 NUM PEAKS: 14 12 NUM PEAKS: 14
13 189.0 419.62 13 189.0 419.62
14 203.0 249.77 14 203.0 249.77
15 216.0 149.86 15 216.0 149.86
16 262.0 79.93 16 262.0 79.93
17 276.0 49.95 17 276.0 49.95
18 393.0 149.86 18 393.0 149.86
19 423.0 219.8 19 423.0 219.8
20 453.0 179.84 20 453.0 179.84
21 466.0 999.0 21 466.0 999.0
22 526.0 179.84 22 526.0 179.84
23 527.0 68.94 23 527.0 68.94
24 528.0 14.29 24 528.0 14.29
25 529.0 2.1 25 529.0 2.1
26 530.0 0.2 26 530.0 0.2
27 27
28 COMPOUND_NAME: Perylene
28 SCANNUMBER: -1 29 SCANNUMBER: -1
29 IONMODE: positive 30 IONMODE: positive
30 SPECTRUMTYPE: Centroid 31 SPECTRUMTYPE: Centroid
31 FORMULA: C20H12 32 FORMULA: C20H12
32 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N 33 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
33 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 34 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
34 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) 35 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
35 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS 36 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
36 IONIZATION: EI+ 37 IONIZATION: EI+
37 LICENSE: CC BY-NC 38 LICENSE: CC BY-NC
38 COMPOUND_NAME: Perylene
39 RETENTION_TIME: None 39 RETENTION_TIME: None
40 RETENTION_INDEX: 2886.9 40 RETENTION_INDEX: 2886.9
41 ADDUCT: [M]+ 41 ADDUCT: [M]+
42 COLLISION_ENERGY: 70eV 42 COLLISION_ENERGY: 70eV
43 INSTRUMENT_TYPE: GC-EI-Orbitrap 43 INSTRUMENT_TYPE: GC-EI-Orbitrap
44 CHARGE: 1 44 CHARGE: 1
45 PARENT_MASS: 251.08595400000002 45 PARENT_MASS: 251.08595400000002
46 PRECURSOR_MZ: 251.08540542009078 46 PRECURSOR_MZ: 251.08540542009078
47 NUM PEAKS: 3 47 NUM PEAKS: 3
48 250.07765 0.3282529462971431 48 250.07765 0.3282529462971431
49 252.09323 1.0 49 252.09323 1.0
50 253.09656 0.20573802940517583 50 253.09656 0.20573802940517583
51 51