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‎draft_ttl/MassBank_RDF_ttl/model.yaml‎

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- Massspectrum massbank:MSBNK-AAFC-AC000001:
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- rdf:type:
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- mbo:MassSpectrum
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- dcterms:creator:
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- creator: "Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada"
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- dcterms:date:
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- date: '"2017-07-07"^^xsd:date'
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- dcterms:identifier:
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- identifier: "MSBNK-AAFC-AC000001"
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- dcterms:license:
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- license: https://creativecommons.org/licenses/by-sa/4.0/
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- dcterms:references:
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- []:
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- rdf:type:
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- bibo:Article
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- rdfs:label:
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- label_4: "Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5"
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- dcterms:rights:
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- rights: "Copyright (C) 2017 under CC BY-SA"
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- mbo:analytical_methods_and_conditions:
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- []:
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- rdf:type:
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- mbo:AnalyticalMethods
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- mbo:ac_instrument:
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- ac_instrument: "Q-Exactive Orbitrap Thermo Scientific"
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- mbo:collision_energy:
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- collision_energy: "10(NCE)"
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- mbo:column_name:
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- column_name: "Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM"
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- mbo:flow_gradient:
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- flow_gradient: "100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min"
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- mbo:flow_rate:
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- flow_rate: "0.3 mL min-1"
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- mbo:fragmentation_mode:
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- fragmentation_mode: "HCD"
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- mbo:instrument_type:
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- instrument_type: "LC-ESI-ITFT"
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- mbo:ion_mode:
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- ion_mode: "POSITIVE"
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- mbo:ionization:
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- ionization: "ESI"
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- mbo:ionization_voltage:
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- ionization_voltage: "3.9 kV"
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- mbo:ms_type:
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- ms_type: "MS2"
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- mbo:resolution:
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- resolution: "17500"
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- mbo:retention_time:
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- retention_time: "3.44"
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- mbo:solvent:
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- solvent_1: "A H2O 0.1% FA"
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- mbo:solvent:
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- solvent_2: "B ACN 0.1% FA"
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- mbo:compound:
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- []:
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- rdf:type:
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- schema:chemicalsubstance
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- mbo:ch_compound_class:
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- ch_compound_class: "Natural Product; Fungal metabolite"
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- mbo:ch_exact_mass:
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- ch_exact_mass: '"178.063"^^xsd:double'
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- rdfs:label:
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- label_1: "8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one"
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- rdfs:label:
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- label_2: "Ochracin"
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- rdfs:label:
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- label_3: "Mellein"
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- rdfs:seeAlso:
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- see_also_1: cas:17397-85-2
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- rdfs:seeAlso:
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- see_also_2: chemspider:26529
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- rdfs:seeAlso:
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- see_also_3: knapsack:C00000550
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- rdfs:seeAlso:
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- see_also_4: pubchem:CID28516
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- schema:inChI:
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- in_ch_i: "InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3"
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- schema:inChIKey:
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- in_ch_ikey: inchikey:KWILGNNWGSNMPA-UHFFFAOYSA-N
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- schema:molecularFormula:
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- molecular_formula: "C10H10O3"
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- schema:name:
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- name_1: "Mellein"
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- schema:name:
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- name_2: "8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one"
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- schema:name:
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- name_3: "Ochracin"
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- schema:smiles:
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- smiles: "CC1CC2=C(C(=CC=C2)O)C(=O)O1"
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- mbo:data_processing_deprofile:
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- data_processing_deprofile: "Proteowizard"
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- mbo:has_peak:
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- []:
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- mbo:intensity:
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- intensity_1: '"10980.89"^^xsd:double'
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- mbo:mz:
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- mz_1: '"155.9743"^^xsd:double'
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- mbo:peak_sequential_number:
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- peak_sequential_number_1: '"3"^^xsd:integer'
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- mbo:relative_intensity:
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- relative_intensity_1: '"114"^^xsd:integer'
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- mbo:has_peak:
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- []:
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- mbo:intensity:
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- intensity_2: '"9239.897"^^xsd:double'
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- mbo:mz:
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- mz_3: '"151.0754"^^xsd:double'
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- mbo:peak_sequential_number:
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- peak_sequential_number_2: '"2"^^xsd:integer'
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- mbo:relative_intensity:
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- relative_intensity_2: '"96"^^xsd:integer'
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- mbo:has_peak:
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- []:
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- mbo:intensity:
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- intensity_3: '"96508.44"^^xsd:double'
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- mbo:mz:
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- mz_7: '"161.0597"^^xsd:double'
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- mbo:peak_sequential_number:
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- peak_sequential_number_3: '"4"^^xsd:integer'
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- mbo:relative_intensity:
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- relative_intensity_3: '"999"^^xsd:integer'
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- mbo:has_peak:
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- []:
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- mbo:intensity:
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- intensity_4: '"21905.33"^^xsd:double'
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- mbo:mz:
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- mz_8: '"133.0648"^^xsd:double'
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- mbo:peak_sequential_number:
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- peak_sequential_number_4: '"1"^^xsd:integer'
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- mbo:relative_intensity:
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- relative_intensity_4: '"227"^^xsd:integer'
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- mbo:has_peak:
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- []:
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- mbo:intensity:
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- intensity_5: '"72563.88"^^xsd:double'
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- mbo:mz:
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- mz_9: '"179.0703"^^xsd:double'
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- mbo:peak_sequential_number:
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- peak_sequential_number_5: '"5"^^xsd:integer'
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- mbo:relative_intensity:
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- relative_intensity_5: '"751"^^xsd:integer'
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- mbo:has_peak_annotations:
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- []:
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- mbo:error:
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- []:
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- rdf:value:
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- value_1: '"-3.74"^^xsd:double'
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- sio:SIO_000221:
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- sio_000221_1: obo:UO_0000169
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- mbo:mz:
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- mz_2: '"133.0643"^^xsd:double'
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- mbo:tentative_formula:
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- tentative_formula_1: "C9H9O1+"
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- mbo:has_peak_annotations:
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- []:
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- mbo:error:
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- []:
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- rdf:value:
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- value_2: '"-3.77"^^xsd:double'
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- sio:SIO_000221:
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- sio_000221_2: obo:UO_0000169
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- mbo:mz:
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- mz_4: '"161.0591"^^xsd:double'
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- mbo:tentative_formula:
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- tentative_formula_2: "C10H9O2+"
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- mbo:has_peak_annotations:
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- []:
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- mbo:error:
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- []:
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- rdf:value:
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- value_3: '"-1.72"^^xsd:double'
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- sio:SIO_000221:
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- sio_000221_3: obo:UO_0000169
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- mbo:mz:
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- mz_5: '"151.0751"^^xsd:double'
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- mbo:tentative_formula:
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- tentative_formula_3: "C9H11O2+"
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- mbo:has_peak_annotations:
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- []:
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- mbo:error:
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- []:
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- rdf:value:
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- value_4: '"-0.39"^^xsd:double'
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- sio:SIO_000221:
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- sio_000221_4: obo:UO_0000169
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- mbo:mz:
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- mz_6: '"179.0702"^^xsd:double'
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- mbo:tentative_formula:
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- tentative_formula_4: "C10H11O3+"
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- mbo:mass_spectram_meta_data:
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- []:
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- rdf:type:
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- mbo:MassSpectramMetaData
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- mbo:base_peak:
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- base_peak: '"161.0591"^^xsd:double'
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- mbo:precursor_mz:
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- precursor_mz: '"179.0697"^^xsd:double'
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- mbo:precursor_type_value:
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- precursor_type_value: "[M+H]+"
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- mbo:pk_num_peak:
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- pk_num_peak: '"5"^^xsd:integer'
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- mbo:pk_splash:
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- pk_splash: "splash10-03fr-0900000000-035ec76d23650a15673b"
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- rdfs:comment:
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- comment: "CONFIDENCE isolated standard"
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- skos:definition:
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- definition: "Mellein; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+"

‎draft_ttl/MassBank_RDF_ttl/prefix.yaml‎

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bibo: <http://purl.org/ontology/bibo/>
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cas: <http://identifiers.org/cas/>
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chemspider: <http://identifiers.org/chemspider/>
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dcterms: <http://purl.org/dc/terms>
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inchikey: <http://identifiers.org/inchikey/>
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knapsack: <http://identifiers.org/knapsack/>
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massbank: <https://identifiers.org/massbank/>
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mbo: <http://www.massbank.jp/ontology/>
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obo: <http://purl.obolibrary.org/obo/>
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pubchem: <http://rdf.ncbi.nlm.nih.gov/pubchem/compound/>
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rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
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rdfs: <http://www.w3.org/2000/01/rdf-schema#>
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schema: <https://schema.org/>
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sio: <http://semanticscience.org/resource/>
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skos: <http://www.w3.org/2004/02/skos/core#>
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xsd: <http://www.w3.org/2001/XMLSchema#>

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