Mercurial > repos > computational-metabolomics > metfrag
annotate test-data/dup_check.txt @ 2:f151ee133612 draft default tip
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
| author | computational-metabolomics |
|---|---|
| date | Tue, 14 Jul 2020 07:41:53 -0400 |
| parents | fd5c0b39569a |
| children |
| rev | line source |
|---|---|
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0
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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changeset
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1 ACCESSION: FU000001 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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2 RECORD_TITLE: 1111111111111111 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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3 DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06) |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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4 AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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5 LICENSE: CC BY-SA |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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6 CH$NAME: 3-Man2GlcNAc |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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7 CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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8 CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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9 CH$FORMULA: C20H35NO16 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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10 CH$EXACT_MASS: 545.19558 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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changeset
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11 CH$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 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
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12 CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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13 CH$LINK: CHEMSPIDER 24606097 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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14 CH$LINK: KEGG G00319 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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15 AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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16 AC$INSTRUMENT_TYPE: LC-ESI-QQ |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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17 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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18 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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changeset
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19 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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20 AC$MASS_SPECTROMETRY: DATAFORMAT Centroid |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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21 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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22 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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23 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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24 AC$MASS_SPECTROMETRY: IONIZATION ESI |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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25 AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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26 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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27 AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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28 AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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29 AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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30 AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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31 AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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32 AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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33 AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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34 MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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35 MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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36 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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37 MS$FOCUSED_ION: PRECURSOR_M/Z 695.00 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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38 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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39 PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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40 PK$NUM_PEAK: 8 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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41 PK$PEAK: m/z int. rel.int. |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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42 370.8 3.277e5 366 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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43 371.4 3.036e4 34 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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44 532.0 5.812e4 65 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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45 532.6 2.982e5 333 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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46 533.3 5.196e4 58 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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47 694.1 4.564e5 510 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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48 694.8 8.939e5 999 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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49 695.4 5.537e4 62 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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50 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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51 ACCESSION: FU000001 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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52 RECORD_TITLE: 222222222222222222 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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53 DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06) |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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54 AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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55 LICENSE: CC BY-SA |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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56 CH$NAME: 3-Man2GlcNAc |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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57 CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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58 CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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59 CH$FORMULA: C20H35NO16 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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60 CH$EXACT_MASS: 545.19558 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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61 CH$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 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
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62 CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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63 CH$LINK: CHEMSPIDER 24606097 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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64 CH$LINK: KEGG G00319 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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65 AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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66 AC$INSTRUMENT_TYPE: LC-ESI-QQ |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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67 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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68 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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69 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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70 AC$MASS_SPECTROMETRY: DATAFORMAT Centroid |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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71 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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72 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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|
73 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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74 AC$MASS_SPECTROMETRY: IONIZATION ESI |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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75 AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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76 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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77 AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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78 AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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79 AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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80 AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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81 AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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82 AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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83 AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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84 MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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85 MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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86 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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87 MS$FOCUSED_ION: PRECURSOR_M/Z 695.00 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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88 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
89 PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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90 PK$NUM_PEAK: 8 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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91 PK$PEAK: m/z int. rel.int. |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
92 370.8 3.277e5 366 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
|
93 371.4 3.036e4 34 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
|
94 532.0 5.812e4 65 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
|
95 532.6 2.982e5 333 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
|
96 533.3 5.196e4 58 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
97 694.1 4.564e5 510 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
|
98 694.8 8.939e5 999 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
99 695.4 5.537e4 62 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
100 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
101 ACCESSION: FU000001 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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102 RECORD_TITLE: 33333333333333333 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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|
103 DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06) |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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104 AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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105 LICENSE: CC BY-SA |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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106 CH$NAME: 3-Man2GlcNAc |
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fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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107 CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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108 CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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109 CH$FORMULA: C20H35NO16 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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110 CH$EXACT_MASS: 545.19558 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
111 CH$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 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
112 CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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113 CH$LINK: CHEMSPIDER 24606097 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
114 CH$LINK: KEGG G00319 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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115 AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
116 AC$INSTRUMENT_TYPE: LC-ESI-QQ |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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117 AC$MASS_SPECTROMETRY: MS_TYPE MS2 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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118 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
119 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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120 AC$MASS_SPECTROMETRY: DATAFORMAT Centroid |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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121 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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122 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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123 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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124 AC$MASS_SPECTROMETRY: IONIZATION ESI |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
125 AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
126 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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127 AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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128 AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
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129 AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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130 AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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131 AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
132 AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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133 AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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134 MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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135 MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
136 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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|
137 MS$FOCUSED_ION: PRECURSOR_M/Z 695.00 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
138 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
139 PK$SPLASH: splash10-0006-0002029000-bfe86aa7211a87812a06 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
140 PK$NUM_PEAK: 8 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
141 PK$PEAK: m/z int. rel.int. |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
142 370.8 3.277e5 366 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
143 371.4 3.036e4 34 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
144 532.0 5.812e4 65 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
145 532.6 2.982e5 333 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
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|
146 533.3 5.196e4 58 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
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|
147 694.1 4.564e5 510 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
|
148 694.8 8.939e5 999 |
|
fd5c0b39569a
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff
changeset
|
149 695.4 5.537e4 62 |