Mercurial > repos > computational-metabolomics > sirius_csifingerid
comparison test-data/CCMSLIB00000578155.msp @ 0:9e6bf7278257 draft
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
| author | computational-metabolomics |
|---|---|
| date | Wed, 05 Feb 2020 10:41:48 -0500 |
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| children |
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| -1:000000000000 | 0:9e6bf7278257 |
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| 1 Name: D-GLUCOSE-6-PHOSPHATE | |
| 2 Synon: $:00in-source | |
| 3 DB#: CCMSLIB00000578155 | |
| 4 InChIKey: NBSCHQHZLSJFNQ-UHFFFAOYSA-N | |
| 5 Precursor_type: [M-H]- | |
| 6 Spectrum_type: MS2 | |
| 7 PrecursorMZ: 259.022 | |
| 8 Instrument: Q-Exactive Plus | |
| 9 Ion_mode: N | |
| 10 Formula: C6H13O9P | |
| 11 MW: 260 | |
| 12 ExactMass: 260.029718626 | |
| 13 Comments: "cas number=54010-71-8" "pubmed id=5958" "SMILES=C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O" "computed SMILES=O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" "computed InChI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)" "ion source=LC-ESI" "compound source=Commercial standard" "instrument=Q-Exactive Plus" "exact mass=260.03" "charge state=0" "source file=IROA_PLATE_neg_1_H.mzXML" "ms level=MS2" "origin=GNPS-EMBL-MCF" "author=pphapale, Alexandrov Theodore, Prasad" "ionization mode=negative" "precursor m/z=259.022" "precursor type=[M-H]-" "computed mass accuracy=1.7088355429058593" "computed mass error=-4.426259999945614E-4" "SPLASH=splash10-0002-9000000000-952cb45e58693e9f65b4" "submitter=GNPS Collaboration (University of California, San Diego)" | |
| 14 Num Peaks: 40 | |
| 15 53.041370 0.041054 | |
| 16 59.012539 0.064363 | |
| 17 71.012398 0.228006 | |
| 18 73.028061 0.075870 | |
| 19 73.063553 0.074974 | |
| 20 76.275803 0.045210 | |
| 21 78.957573 25.209277 | |
| 22 80.963760 0.251310 | |
| 23 82.959442 0.110012 | |
| 24 83.059830 0.080083 | |
| 25 96.968170 100.000000 | |
| 26 97.972389 0.086076 | |
| 27 101.023033 0.843600 | |
| 28 102.224525 0.053152 | |
| 29 111.524658 0.047110 | |
| 30 122.061569 0.051876 | |
| 31 131.034348 0.069417 | |
| 32 138.978973 6.805775 | |
| 33 143.045074 0.077522 | |
| 34 150.924576 0.048922 | |
| 35 150.978821 0.448366 | |
| 36 168.989807 1.792421 | |
| 37 175.017166 0.273820 | |
| 38 177.014206 0.075262 | |
| 39 177.033279 0.093911 | |
| 40 179.028229 0.060016 | |
| 41 189.016006 0.069395 | |
| 42 199.000717 2.367082 | |
| 43 204.990021 0.056081 | |
| 44 214.751755 0.053999 | |
| 45 214.913773 0.079768 | |
| 46 223.000900 0.202970 | |
| 47 250.817719 0.051827 | |
| 48 258.921234 0.240552 | |
| 49 258.956421 0.115132 | |
| 50 258.981964 0.095161 | |
| 51 259.022217 1.307559 | |
| 52 264.273438 0.053000 | |
| 53 276.932190 0.888159 | |
| 54 277.930237 0.064464 | |
| 55 |