Mercurial > repos > computational-metabolomics > metfrag

comparison test-data/dup_check.txt @ 0:fd5c0b39569a 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/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:fd5c0b39569a
1 ACCESSION: FU000001
2 RECORD_TITLE: 1111111111111111
3 DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
4 AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
5 LICENSE: CC BY-SA
6 CH$NAME: 3-Man2GlcNAc
7 CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac
8 CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
9 CH$FORMULA: C20H35NO16
10 CH$EXACT_MASS: 545.19558
11 CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
12 CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
13 CH$LINK: CHEMSPIDER 24606097
14 CH$LINK: KEGG G00319
15 AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
16 AC$INSTRUMENT_TYPE: LC-ESI-QQ
17 AC$MASS_SPECTROMETRY: MS_TYPE MS2
18 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
19 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
20 AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
21 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
22 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
23 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
24 AC$MASS_SPECTROMETRY: IONIZATION ESI
25 AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
26 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
27 AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
28 AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
29 AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
30 AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
31 AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min
32 AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
33 AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
34 MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17
35 MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965
36 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
37 MS$FOCUSED_ION: PRECURSOR_M/Z 695.00
38 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
39 PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06
40 PK$NUM_PEAK: 8
41 PK$PEAK: m/z int. rel.int.
42 370.8 3.277e5 366
43 371.4 3.036e4 34
44 532.0 5.812e4 65
45 532.6 2.982e5 333
46 533.3 5.196e4 58
47 694.1 4.564e5 510
48 694.8 8.939e5 999
49 695.4 5.537e4 62
50
51 ACCESSION: FU000001
52 RECORD_TITLE: 222222222222222222
53 DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
54 AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
55 LICENSE: CC BY-SA
56 CH$NAME: 3-Man2GlcNAc
57 CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac
58 CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
59 CH$FORMULA: C20H35NO16
60 CH$EXACT_MASS: 545.19558
61 CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
62 CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
63 CH$LINK: CHEMSPIDER 24606097
64 CH$LINK: KEGG G00319
65 AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
66 AC$INSTRUMENT_TYPE: LC-ESI-QQ
67 AC$MASS_SPECTROMETRY: MS_TYPE MS2
68 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
69 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
70 AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
71 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
72 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
73 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
74 AC$MASS_SPECTROMETRY: IONIZATION ESI
75 AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
76 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
77 AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
78 AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
79 AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
80 AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
81 AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min
82 AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
83 AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
84 MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17
85 MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965
86 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
87 MS$FOCUSED_ION: PRECURSOR_M/Z 695.00
88 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
89 PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06
90 PK$NUM_PEAK: 8
91 PK$PEAK: m/z int. rel.int.
92 370.8 3.277e5 366
93 371.4 3.036e4 34
94 532.0 5.812e4 65
95 532.6 2.982e5 333
96 533.3 5.196e4 58
97 694.1 4.564e5 510
98 694.8 8.939e5 999
99 695.4 5.537e4 62
100
101 ACCESSION: FU000001
102 RECORD_TITLE: 33333333333333333
103 DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
104 AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
105 LICENSE: CC BY-SA
106 CH$NAME: 3-Man2GlcNAc
107 CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac
108 CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
109 CH$FORMULA: C20H35NO16
110 CH$EXACT_MASS: 545.19558
111 CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
112 CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
113 CH$LINK: CHEMSPIDER 24606097
114 CH$LINK: KEGG G00319
115 AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
116 AC$INSTRUMENT_TYPE: LC-ESI-QQ
117 AC$MASS_SPECTROMETRY: MS_TYPE MS2
118 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
119 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
120 AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
121 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
122 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
123 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
124 AC$MASS_SPECTROMETRY: IONIZATION ESI
125 AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
126 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
127 AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
128 AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
129 AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
130 AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
131 AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min
132 AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
133 AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
134 MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17
135 MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965
136 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
137 MS$FOCUSED_ION: PRECURSOR_M/Z 695.00
138 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
139 PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06
140 PK$NUM_PEAK: 8
141 PK$PEAK: m/z int. rel.int.
142 370.8 3.277e5 366
143 371.4 3.036e4 34
144 532.0 5.812e4 65
145 532.6 2.982e5 333
146 533.3 5.196e4 58
147 694.1 4.564e5 510
148 694.8 8.939e5 999
149 695.4 5.537e4 62