Mercurial > repos > tomnl > mspurity_puritya
comparison test-data/createMSP_output_av_all_metadata.msp @ 12:a6f519dff5a8 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
| author | tomnl |
|---|---|
| date | Fri, 13 Sep 2019 11:56:18 -0400 |
| parents | 5106070fe93b |
| children | 8398f2a364ee |
comparison
equal
deleted
inserted
replaced
| 11:1ca9cf3699c5 | 12:a6f519dff5a8 |
|---|---|
| 1 RECORD_TITLE: | MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+ |
| 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 | 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 |
| 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 | 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 |
| 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 |
| 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:1.11.1 | 13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.4 |
| 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 | 19 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+ |
| 20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 | 20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 |
| 21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 | 21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 |
| 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 |
| 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:1.11.1 | 31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.4 |
| 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 |