Mercurial > repos > computational-metabolomics > mspurity_frag4feature
view test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 10:da7ae20b5838 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit f10386dee95f3b1fbc8d1eeec52d450381ba89c5
| author | computational-metabolomics |
|---|---|
| date | Fri, 13 Sep 2024 12:25:09 +0000 |
| parents | 174a523cb1da |
| children |
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RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+NH4]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 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$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+H+NH3]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 isotope [4][M]+ MS$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:1.28.0 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:67.6 | grpid:12 | file:NA | adduct:[M+]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 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$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 isotope [4][M]+ MS$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:1.28.0 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:67.6 | grpid:12 | file:NA | adduct:[M+TEST MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 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$NAME Unknown XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:SPACE+]+ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532 isotope [4][M]+ MS$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:1.28.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5