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comparison test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 9:548fed2ef792 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 11:40:06 +0000
parents 090775983be7
children
comparison
equal deleted inserted replaced
8:75b761fbacc0 9:548fed2ef792
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
37 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+]+ 37 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+]+
38 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 38 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
39 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 39 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
40 isotope [4][M]+ 40 isotope [4][M]+
41 MS$FOCUSED_ION: PRECURSOR_TYPE [M+]+ 41 MS$FOCUSED_ION: PRECURSOR_TYPE [M+]+
42 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo 42 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
43 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 43 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
44 AC$MASS_SPECTROMETRY: MS_TYPE MS2 44 AC$MASS_SPECTROMETRY: MS_TYPE MS2
45 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 45 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
46 CH$LINK: PUBCHEM CID:5328 46 CH$LINK: PUBCHEM CID:5328
47 CH$NAME Unknown 47 CH$NAME Unknown
48 XCMS groupid (grpid): 12 48 XCMS groupid (grpid): 12
49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0
50 PK$NUM_PEAK: 2 50 PK$NUM_PEAK: 2
51 PK$PEAK: m/z int. rel.int. 51 PK$PEAK: m/z int. rel.int.
52 112.050884246826 502873.46875 100 52 112.050884246826 502873.46875 100
53 126.53768157959 2499.31469726562 0.5 53 126.53768157959 2499.31469726562 0.5
54 54
55 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M-H]- 55 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M-H]-
56 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 56 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
57 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 57 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
58 isotope [4][M]+ 58 isotope [4][M]+
59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- 59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
60 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo 60 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
61 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 61 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
62 AC$MASS_SPECTROMETRY: MS_TYPE MS2 62 AC$MASS_SPECTROMETRY: MS_TYPE MS2
63 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 63 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
64 CH$LINK: PUBCHEM CID:5328 64 CH$LINK: PUBCHEM CID:5328
65 CH$NAME Unknown 65 CH$NAME Unknown
66 XCMS groupid (grpid): 12 66 XCMS groupid (grpid): 12
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0
68 PK$NUM_PEAK: 2 68 PK$NUM_PEAK: 2
69 PK$PEAK: m/z int. rel.int. 69 PK$PEAK: m/z int. rel.int.
70 112.050884246826 502873.46875 100 70 112.050884246826 502873.46875 100
71 126.53768157959 2499.31469726562 0.5 71 126.53768157959 2499.31469726562 0.5
72 72
73 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+TEST 73 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+TEST
74 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 74 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
75 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 75 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
76 isotope [4][M]+ 76 isotope [4][M]+
77 MS$FOCUSED_ION: PRECURSOR_TYPE [M+TEST 77 MS$FOCUSED_ION: PRECURSOR_TYPE [M+TEST
78 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo 78 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
79 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 79 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
80 AC$MASS_SPECTROMETRY: MS_TYPE MS2 80 AC$MASS_SPECTROMETRY: MS_TYPE MS2
81 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 81 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
82 CH$LINK: PUBCHEM CID:5328 82 CH$LINK: PUBCHEM CID:5328
83 CH$NAME Unknown 83 CH$NAME Unknown
84 XCMS groupid (grpid): 12 84 XCMS groupid (grpid): 12
85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0
86 PK$NUM_PEAK: 2 86 PK$NUM_PEAK: 2
87 PK$PEAK: m/z int. rel.int. 87 PK$PEAK: m/z int. rel.int.
88 112.050884246826 502873.46875 100 88 112.050884246826 502873.46875 100
89 126.53768157959 2499.31469726562 0.5 89 126.53768157959 2499.31469726562 0.5
90 90
91 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:SPACE+]+ 91 RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:SPACE+]+
92 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 92 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
93 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 93 AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
94 isotope [4][M]+ 94 isotope [4][M]+
95 MS$FOCUSED_ION: PRECURSOR_TYPE SPACE+]+ 95 MS$FOCUSED_ION: PRECURSOR_TYPE SPACE+]+
96 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo 96 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
97 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 97 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
98 AC$MASS_SPECTROMETRY: MS_TYPE MS2 98 AC$MASS_SPECTROMETRY: MS_TYPE MS2
99 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 99 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
100 CH$LINK: PUBCHEM CID:5328 100 CH$LINK: PUBCHEM CID:5328
101 CH$NAME Unknown 101 CH$NAME Unknown
102 XCMS groupid (grpid): 12 102 XCMS groupid (grpid): 12
103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0
104 PK$NUM_PEAK: 2 104 PK$NUM_PEAK: 2
105 PK$PEAK: m/z int. rel.int. 105 PK$PEAK: m/z int. rel.int.
106 112.050884246826 502873.46875 100 106 112.050884246826 502873.46875 100
107 126.53768157959 2499.31469726562 0.5 107 126.53768157959 2499.31469726562 0.5
108 108