Mercurial > repos > yguitton > metams_rungc

annotate test-data/threeStdsDB.msp @ 1:142fbe102a9d draft

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Uploaded version 2.0
author yguitton
date Wed, 24 May 2017 07:25:50 -0400
parents 2066efbafd7c
children
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2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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1 Name: Linalool
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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2 CAS: 78706
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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3 ChemspiderID: 13849981
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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4 SMILES: CC(=CCCC(C)(C=C)O)C
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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5 InChI: 1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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6 csLinks: www.chemspider.com/Chemical-Structure.13849981.html
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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7 monoMW: 154.1358
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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8 rt: 17.86
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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9 Num Peaks: 20
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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10 53 120809; 55 925094; 56 185482; 67 360536; 69 592092;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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11 71 1255493; 80 495424; 81 162419; 83 291964; 84 86518;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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12 91 340813; 93 1347937; 94 218179; 96 130598; 105 133888;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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13 107 169474; 109 171302; 111 113086; 121 459632; 136 162357;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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14
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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15 Name: Methyl salicylate
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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16 CAS: 119368
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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17 ChemspiderID: 13848808
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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18 SMILES: O=C(OC)c1ccccc1O
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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19 InChI: 1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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20 csLinks: www.chemspider.com/Chemical-Structure.13848808.html
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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21 monoMW: 152.0473
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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22 rt: 22.439
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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23 Num Peaks: 14
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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24 50 54206; 51 66358; 53 155083; 62 97160; 63 313003;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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25 65 464397; 66 65558; 92 2030065; 93 502470; 120 4382949;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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26 121 1210828; 137 40821; 152 2853091; 153 270023;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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27
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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28 Name: Ethyl hexanoate
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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29 CAS: 123660
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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30 ChemspiderID: 29005
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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31 SMILES: O=C(OCC)CCCCC
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
yguitton
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32 InChI: 1/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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33 csLinks: www.chemspider.com/Chemical-Structure.29005.html
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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34 monoMW: 144.115
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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35 rt: 10.77
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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36 Num Peaks: 13
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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37 55 429225; 60 818213; 61 475284; 69 199225; 70 889577;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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38 71 686064; 73 743189; 74 89795; 88 2460250; 97 119313;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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39 99 1503897; 101 850211; 115 314599;
2066efbafd7c planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 6384fcf4496a64affe0b8a173c3f7ea09a275ffb
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40