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view test-data/createMSP_output_av_all_metadata.msp @ 0:ca0ac330f1a4 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
author tomnl
date Fri, 24 May 2019 09:13:42 -0400
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children a03407367135
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RECORD_TITLE:  |  MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
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$NAME Unknown
XCMS groupid (grpid): 12
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 
PK$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
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$NAME Unknown
XCMS groupid (grpid): 12
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826	502873.46875	100
126.53768157959	2499.31469726562	0.5