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comparison test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 0:7dc0cde206d8 draft default tip

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
author computational-metabolomics
date Thu, 04 Mar 2021 12:14:02 +0000
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-1:000000000000 0:7dc0cde206d8
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 isotope [4][M]+
5 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
6 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
7 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
8 AC$MASS_SPECTROMETRY: MS_TYPE MS2
9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
10 CH$LINK: PUBCHEM CID:5328
11 CH$NAME Unknown
12 XCMS groupid (grpid): 12
13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
14 PK$NUM_PEAK: 2
15 PK$PEAK: m/z int. rel.int.
16 112.050884246826 502873.46875 100
17 126.53768157959 2499.31469726562 0.5
18
19 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+
20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
22 isotope [4][M]+
23 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+
24 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
25 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
26 AC$MASS_SPECTROMETRY: MS_TYPE MS2
27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
28 CH$LINK: PUBCHEM CID:5328
29 CH$NAME Unknown
30 XCMS groupid (grpid): 12
31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
32 PK$NUM_PEAK: 2
33 PK$PEAK: m/z int. rel.int.
34 112.050884246826 502873.46875 100
35 126.53768157959 2499.31469726562 0.5
36
37 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+]+
38 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
39 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
40 isotope [4][M]+
41 MS$FOCUSED_ION: PRECURSOR_TYPE [M+]+
42 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
43 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
44 AC$MASS_SPECTROMETRY: MS_TYPE MS2
45 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
46 CH$LINK: PUBCHEM CID:5328
47 CH$NAME Unknown
48 XCMS groupid (grpid): 12
49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
50 PK$NUM_PEAK: 2
51 PK$PEAK: m/z int. rel.int.
52 112.050884246826 502873.46875 100
53 126.53768157959 2499.31469726562 0.5
54
55 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M-H]-
56 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
57 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
58 isotope [4][M]+
59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
60 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
61 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
62 AC$MASS_SPECTROMETRY: MS_TYPE MS2
63 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
64 CH$LINK: PUBCHEM CID:5328
65 CH$NAME Unknown
66 XCMS groupid (grpid): 12
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
68 PK$NUM_PEAK: 2
69 PK$PEAK: m/z int. rel.int.
70 112.050884246826 502873.46875 100
71 126.53768157959 2499.31469726562 0.5
72
73 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+TEST
74 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
75 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
76 isotope [4][M]+
77 MS$FOCUSED_ION: PRECURSOR_TYPE [M+TEST
78 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
79 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
80 AC$MASS_SPECTROMETRY: MS_TYPE MS2
81 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
82 CH$LINK: PUBCHEM CID:5328
83 CH$NAME Unknown
84 XCMS groupid (grpid): 12
85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
86 PK$NUM_PEAK: 2
87 PK$PEAK: m/z int. rel.int.
88 112.050884246826 502873.46875 100
89 126.53768157959 2499.31469726562 0.5
90
91 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:SPACE+]+
92 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
93 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
94 isotope [4][M]+
95 MS$FOCUSED_ION: PRECURSOR_TYPE SPACE+]+
96 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
97 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
98 AC$MASS_SPECTROMETRY: MS_TYPE MS2
99 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
100 CH$LINK: PUBCHEM CID:5328
101 CH$NAME Unknown
102 XCMS groupid (grpid): 12
103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
104 PK$NUM_PEAK: 2
105 PK$PEAK: m/z int. rel.int.
106 112.050884246826 502873.46875 100
107 126.53768157959 2499.31469726562 0.5
108