Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle
view test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 7:2ce66d2f6a24 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e3b17490a958d80ebe78ef1bebebef48948e1240"
| author | computational-metabolomics |
|---|---|
| date | Tue, 08 Feb 2022 13:59:55 +0000 |
| parents | 090775983be7 |
| children | 548fed2ef792 |
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RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: MS_TYPE MS2 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+ AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: MS_TYPE MS2 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ MS$FOCUSED_ION: PRECURSOR_TYPE [M+]+ AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: MS_TYPE MS2 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: MS_TYPE MS2 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+TEST MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ MS$FOCUSED_ION: PRECURSOR_TYPE [M+TEST AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: MS_TYPE MS2 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:SPACE+]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 isotope [4][M]+ MS$FOCUSED_ION: PRECURSOR_TYPE SPACE+]+ AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: MS_TYPE MS2 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5