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comparison test-data/createMSP_output_av_all_metadata.msp @ 9:174a523cb1da draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author computational-metabolomics
date Thu, 13 Jun 2024 11:42:28 +0000
parents d4a17be5429a
children
comparison
equal deleted inserted replaced
8:cb4aeec93d49 9:174a523cb1da
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+ 1 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+NH4]+
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
4 isotope [4][M]+ 4 isotope [4][M]+
5 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ 5 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
6 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo 6 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
7 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 7 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
8 AC$MASS_SPECTROMETRY: MS_TYPE MS2 8 AC$MASS_SPECTROMETRY: MS_TYPE MS2
9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
10 CH$LINK: PUBCHEM CID:5328 10 CH$LINK: PUBCHEM CID:5328
11 CH$NAME Unknown 11 CH$NAME Unknown
12 XCMS groupid (grpid): 12 12 XCMS groupid (grpid): 12
13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0
14 PK$NUM_PEAK: 2 14 PK$NUM_PEAK: 2
15 PK$PEAK: m/z int. rel.int. 15 PK$PEAK: m/z int. rel.int.
16 112.050884246826 502873.46875 100 16 112.050884246826 502873.46875 100
17 126.53768157959 2499.31469726562 0.5 17 126.53768157959 2499.31469726562 0.5
18 18
19 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+ 19 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+H+NH3]+
20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
22 isotope [4][M]+ 22 isotope [4][M]+
23 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+ 23 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+
24 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo 24 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
25 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 25 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
26 AC$MASS_SPECTROMETRY: MS_TYPE MS2 26 AC$MASS_SPECTROMETRY: MS_TYPE MS2
27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
28 CH$LINK: PUBCHEM CID:5328 28 CH$LINK: PUBCHEM CID:5328
29 CH$NAME Unknown 29 CH$NAME Unknown
30 XCMS groupid (grpid): 12 30 XCMS groupid (grpid): 12
31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0
32 PK$NUM_PEAK: 2 32 PK$NUM_PEAK: 2
33 PK$PEAK: m/z int. rel.int. 33 PK$PEAK: m/z int. rel.int.
34 112.050884246826 502873.46875 100 34 112.050884246826 502873.46875 100
35 126.53768157959 2499.31469726562 0.5 35 126.53768157959 2499.31469726562 0.5
36 36