Mercurial > repos > computational-metabolomics > mspurity_filterfragspectra
view test-data/createMSP_output_av_all_metadata.msp @ 6:cc0f8ddad4a8 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
author | computational-metabolomics |
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date | Thu, 04 Mar 2021 12:28:18 +0000 |
parents | e94e94d8441f |
children | a8842e5e75a7 |
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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