Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra
comparison test-data/createMSP_output_av_all_metadata.msp @ 9:ac284b969836 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author | computational-metabolomics |
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date | Thu, 13 Jun 2024 11:35:57 +0000 |
parents | 52d48bcd3608 |
children |
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8:e98ae5c1f4e7 | 9:ac284b969836 |
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1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+ | 1 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+NH4]+ |
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 | 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 | 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
4 isotope [4][M]+ | 4 isotope [4][M]+ |
5 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ | 5 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ |
6 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo | 6 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
7 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | 7 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
8 AC$MASS_SPECTROMETRY: MS_TYPE MS2 | 8 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N | 9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
10 CH$LINK: PUBCHEM CID:5328 | 10 CH$LINK: PUBCHEM CID:5328 |
11 CH$NAME Unknown | 11 CH$NAME Unknown |
12 XCMS groupid (grpid): 12 | 12 XCMS groupid (grpid): 12 |
13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 | 13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
14 PK$NUM_PEAK: 2 | 14 PK$NUM_PEAK: 2 |
15 PK$PEAK: m/z int. rel.int. | 15 PK$PEAK: m/z int. rel.int. |
16 112.050884246826 502873.46875 100 | 16 112.050884246826 502873.46875 100 |
17 126.53768157959 2499.31469726562 0.5 | 17 126.53768157959 2499.31469726562 0.5 |
18 | 18 |
19 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+ | 19 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+H+NH3]+ |
20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 | 20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 |
21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 | 21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 |
22 isotope [4][M]+ | 22 isotope [4][M]+ |
23 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+ | 23 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+ |
24 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo | 24 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo |
25 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | 25 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
26 AC$MASS_SPECTROMETRY: MS_TYPE MS2 | 26 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N | 27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N |
28 CH$LINK: PUBCHEM CID:5328 | 28 CH$LINK: PUBCHEM CID:5328 |
29 CH$NAME Unknown | 29 CH$NAME Unknown |
30 XCMS groupid (grpid): 12 | 30 XCMS groupid (grpid): 12 |
31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 | 31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 |
32 PK$NUM_PEAK: 2 | 32 PK$NUM_PEAK: 2 |
33 PK$PEAK: m/z int. rel.int. | 33 PK$PEAK: m/z int. rel.int. |
34 112.050884246826 502873.46875 100 | 34 112.050884246826 502873.46875 100 |
35 126.53768157959 2499.31469726562 0.5 | 35 126.53768157959 2499.31469726562 0.5 |
36 | 36 |