Mercurial > repos > computational-metabolomics > mspurity_puritya
annotate test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 11:416460f611cc draft default tip
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 94f746247c464fb270358421399810d8a9fb9e8a
author | computational-metabolomics |
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date | Fri, 13 Sep 2024 13:42:16 +0000 |
parents | 10e56e53668c |
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rev | line source |
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9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
1 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+NH4]+ |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
4 isotope [4][M]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
5 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
6 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
7 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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8 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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10 CH$LINK: PUBCHEM CID:5328 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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11 CH$NAME Unknown |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
12 XCMS groupid (grpid): 12 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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14 PK$NUM_PEAK: 2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
15 PK$PEAK: m/z int. rel.int. |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
16 112.050884246826 502873.46875 100 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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17 126.53768157959 2499.31469726562 0.5 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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18 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
19 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+H+NH3]+ |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
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21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
22 isotope [4][M]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
23 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
24 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
25 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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26 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
28 CH$LINK: PUBCHEM CID:5328 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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29 CH$NAME Unknown |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
30 XCMS groupid (grpid): 12 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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32 PK$NUM_PEAK: 2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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33 PK$PEAK: m/z int. rel.int. |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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34 112.050884246826 502873.46875 100 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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35 126.53768157959 2499.31469726562 0.5 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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36 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
37 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+]+ |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
38 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
39 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
40 isotope [4][M]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
41 MS$FOCUSED_ION: PRECURSOR_TYPE [M+]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
42 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
43 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
44 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
45 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
46 CH$LINK: PUBCHEM CID:5328 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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47 CH$NAME Unknown |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
48 XCMS groupid (grpid): 12 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
50 PK$NUM_PEAK: 2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
51 PK$PEAK: m/z int. rel.int. |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
52 112.050884246826 502873.46875 100 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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53 126.53768157959 2499.31469726562 0.5 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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54 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
55 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M-H]- |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
56 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
57 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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58 isotope [4][M]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
60 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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61 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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62 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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63 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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64 CH$LINK: PUBCHEM CID:5328 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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65 CH$NAME Unknown |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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66 XCMS groupid (grpid): 12 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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68 PK$NUM_PEAK: 2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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69 PK$PEAK: m/z int. rel.int. |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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70 112.050884246826 502873.46875 100 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
71 126.53768157959 2499.31469726562 0.5 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
72 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
73 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+TEST |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
74 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
75 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
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76 isotope [4][M]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
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77 MS$FOCUSED_ION: PRECURSOR_TYPE [M+TEST |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
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78 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
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79 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
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80 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
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81 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
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82 CH$LINK: PUBCHEM CID:5328 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
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83 CH$NAME Unknown |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
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84 XCMS groupid (grpid): 12 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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86 PK$NUM_PEAK: 2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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87 PK$PEAK: m/z int. rel.int. |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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88 112.050884246826 502873.46875 100 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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89 126.53768157959 2499.31469726562 0.5 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
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|
90 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
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91 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:SPACE+]+ |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
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92 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
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93 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
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94 isotope [4][M]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
95 MS$FOCUSED_ION: PRECURSOR_TYPE SPACE+]+ |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
96 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
97 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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98 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
99 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
100 CH$LINK: PUBCHEM CID:5328 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
101 CH$NAME Unknown |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
102 XCMS groupid (grpid): 12 |
9
10e56e53668c
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
computational-metabolomics
parents:
6
diff
changeset
|
103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
3
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
104 PK$NUM_PEAK: 2 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
105 PK$PEAK: m/z int. rel.int. |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
106 112.050884246826 502873.46875 100 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
changeset
|
107 126.53768157959 2499.31469726562 0.5 |
585b0d90e501
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 89bf304d12233004031de3c3e703a472b0ba5459"
computational-metabolomics
parents:
diff
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|
108 |