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Add test for Ontology tag in msp in RIKEN flavor.
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src/test/java/ExportServiceControllerTest.java

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@@ -69,6 +69,7 @@ public void testCreateConversionTaskRikenMSP() throws Exception {
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PRECURSORMZ:\s
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PRECURSORTYPE: [M+H]+
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FORMULA: C27H30O16
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Ontology: Flavonoid glycosides
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INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N
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INCHI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000122.txt

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@@ -16,6 +16,7 @@ CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N
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CH$LINK: KEGG C00509
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CH$LINK: PUBCHEM CID:439246
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CH$LINK: COMPTOX DTXSID1022392
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CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000123.txt

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@@ -16,6 +16,7 @@ CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N
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CH$LINK: KEGG C00509
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CH$LINK: PUBCHEM CID:439246
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CH$LINK: COMPTOX DTXSID1022392
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CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000124.txt

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CH$LINK: KEGG C00509
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CH$LINK: PUBCHEM CID:439246
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CH$LINK: COMPTOX DTXSID1022392
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CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000125.txt

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CH$LINK: KEGG C00509
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CH$LINK: PUBCHEM CID:439246
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CH$LINK: COMPTOX DTXSID1022392
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CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000126.txt

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CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N
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CH$LINK: KEGG C06561
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CH$LINK: PUBCHEM CID:5280960
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CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000127.txt

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CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N
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CH$LINK: KEGG C06561
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CH$LINK: PUBCHEM CID:5280960
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CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000128.txt

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CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N
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CH$LINK: KEGG C06561
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CH$LINK: PUBCHEM CID:5280960
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CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000129.txt

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CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N
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CH$LINK: KEGG C06561
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CH$LINK: PUBCHEM CID:5280960
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CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000164.txt

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CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
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CH$LINK: PUBCHEM CID:5280863
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CH$LINK: COMPTOX DTXSID7020768
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CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones
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AC$INSTRUMENT: API QSTAR Pulsar i
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AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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AC$MASS_SPECTROMETRY: MS_TYPE MS2

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