Mercurial > repos > computational-metabolomics > mspurity_spectralmatching
diff test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 9:c33b92eeb1fb draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
| author | computational-metabolomics |
|---|---|
| date | Thu, 13 Jun 2024 11:37:41 +0000 |
| parents | fecfe8c80e25 |
| children |
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--- a/test-data/createMSP_output_av_all_metadata_custom_adducts.msp Wed Jun 12 16:03:14 2024 +0000 +++ b/test-data/createMSP_output_av_all_metadata_custom_adducts.msp Thu Jun 13 11:37:41 2024 +0000 @@ -1,6 +1,6 @@ -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 +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 @@ -10,15 +10,15 @@ 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 +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:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+ -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 +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 @@ -28,15 +28,15 @@ 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 +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:67.5 | grpid:12 | file:NA | adduct:[M+]+ -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 +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 @@ -46,15 +46,15 @@ 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 +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:67.5 | grpid:12 | file:NA | adduct:[M-H]- -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 +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 @@ -64,15 +64,15 @@ 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 +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:67.5 | grpid:12 | file:NA | adduct:[M+TEST -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 +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 @@ -82,15 +82,15 @@ 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 +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:67.5 | grpid:12 | file:NA | adduct:SPACE+]+ -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 +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 @@ -100,7 +100,7 @@ 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 +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