Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra

view test-data/createMSP_output_av_all_metadata.msp @ 8:e98ae5c1f4e7 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
author computational-metabolomics
date Wed, 12 Jun 2024 16:01:28 +0000
parents 52d48bcd3608
children ac284b969836
line wrap: on
line source

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