Mercurial > repos > recetox > msmetaenhancer
comparison test-data/sample_out.msp @ 0:053ce79ed564 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
| author | recetox |
|---|---|
| date | Tue, 11 Jan 2022 15:12:26 +0000 |
| parents | |
| children | 4ae5b466a805 |
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| -1:000000000000 | 0:053ce79ed564 |
|---|---|
| 1 NAME: Hydrogen | |
| 2 FORMULA: H2 | |
| 3 MW: 2 | |
| 4 CASNO: 1333-74-0 | |
| 5 ID: 1 | |
| 6 COMMENT: NIST MS# 245692, Seq# M1 | |
| 7 INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N | |
| 8 INCHI: InChI=1S/H2/h1H | |
| 9 IUPAC_NAME: hydrogen monohydride | |
| 10 SMILES: [H][H] | |
| 11 NUM PEAKS: 2 | |
| 12 1.0 20.98 | |
| 13 2.0 999.0 | |
| 14 | |
| 15 NAME: Deuterium | |
| 16 FORMULA: D2 | |
| 17 MW: 4 | |
| 18 CASNO: 7782-39-0 | |
| 19 ID: 2 | |
| 20 COMMENT: NIST MS# 61316, Seq# M2 | |
| 21 INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N | |
| 22 INCHI: InChI=1S/H2/h1H/i1+1D | |
| 23 SMILES: [2H][2H] | |
| 24 NUM PEAKS: 2 | |
| 25 2.0 14.99 | |
| 26 4.0 999.0 | |
| 27 | |
| 28 NAME: Methane | |
| 29 FORMULA: CH4 | |
| 30 MW: 16 | |
| 31 CASNO: 74-82-8 | |
| 32 ID: 3 | |
| 33 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 | |
| 34 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N | |
| 35 INCHI: InChI=1S/CH4/h1H4 | |
| 36 IUPAC_NAME: methane | |
| 37 NUM PEAKS: 6 | |
| 38 12.0 37.97 | |
| 39 13.0 105.9 | |
| 40 14.0 203.82 | |
| 41 15.0 886.2 | |
| 42 16.0 999.0 | |
| 43 17.0 15.99 | |
| 44 | |
| 45 NAME: Methane | |
| 46 FORMULA: CH4 | |
| 47 MW: 16 | |
| 48 CASNO: 74-82-8 | |
| 49 ID: 4 | |
| 50 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 | |
| 51 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N | |
| 52 INCHI: InChI=1S/CH4/h1H4 | |
| 53 IUPAC_NAME: methane | |
| 54 NUM PEAKS: 6 | |
| 55 12.0 25.98 | |
| 56 13.0 85.92 | |
| 57 14.0 170.85 | |
| 58 15.0 855.23 | |
| 59 16.0 999.0 | |
| 60 17.0 10.99 | |
| 61 | |
| 62 NAME: Methane | |
| 63 FORMULA: CH4 | |
| 64 MW: 16 | |
| 65 CASNO: 74-82-8 | |
| 66 ID: 5 | |
| 67 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 | |
| 68 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N | |
| 69 INCHI: InChI=1S/CH4/h1H4 | |
| 70 IUPAC_NAME: methane | |
| 71 NUM PEAKS: 6 | |
| 72 12.0 7.99 | |
| 73 13.0 28.97 | |
| 74 14.0 74.93 | |
| 75 15.0 753.32 | |
| 76 16.0 999.0 | |
| 77 17.0 11.99 | |
| 78 | |
| 79 NAME: Methane | |
| 80 FORMULA: CH4 | |
| 81 MW: 16 | |
| 82 CASNO: 74-82-8 | |
| 83 ID: 6 | |
| 84 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 | |
| 85 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N | |
| 86 INCHI: InChI=1S/CH4/h1H4 | |
| 87 IUPAC_NAME: methane | |
| 88 NUM PEAKS: 6 | |
| 89 12.0 25.98 | |
| 90 13.0 74.93 | |
| 91 14.0 152.86 | |
| 92 15.0 829.25 | |
| 93 16.0 999.0 | |
| 94 17.0 10.99 | |
| 95 |