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view test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 10:1cc51fec59bd draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit f10386dee95f3b1fbc8d1eeec52d450381ba89c5
author computational-metabolomics
date Fri, 13 Sep 2024 12:29:20 +0000
parents da36e8bbcfbd
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