MassBank Record: MSBNK-RIKEN-PR305530
ACCESSION: MSBNK-RIKEN-PR305530
RECORD_TITLE: Luteolin-6-C-glucoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Luteolin-6-C-glucoside
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
CH$LINK: INCHIKEY
ODBRNZZJSYPIDI-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.594683
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447.09328504783
PK$SPLASH: splash10-002b-0197000000-f4bc8bbe40a2519742a0
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
75.00432 6.0 6
109.02661 18.0 18
133.02452 66.0 66
134.03958 7.0 7
135.04503 13.0 13
139.04143 6.0 6
149.02711 11.0 11
150.0219 6.0 6
151.00378 10.0 10
155.03377 9.0 9
157.04085 7.0 7
161.02394 6.0 6
162.9976 8.0 8
163.00671 16.0 16
163.03854 34.0 34
165.01654 48.0 48
171.42119 8.0 8
175.02925 7.0 7
175.03751 26.0 26
176.04848 12.0 12
177.00793 8.0 8
177.02138 9.0 9
178.01939 8.0 8
179.03146 6.0 6
185.02135 10.0 10
185.06442 6.0 6
191.03017 8.0 8
193.00882 11.0 11
193.01797 23.0 23
193.05562 6.0 6
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196.04849 9.0 9
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199.06534 6.0 6
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201.02333 33.0 33
201.04637 6.0 6
203.03644 30.0 30
207.03706 6.0 6
211.03763 15.0 15
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214.05609 8.0 8
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286.03229 22.0 22
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327.04913 1000.0 999
328.05188 253.0 253
329.05948 15.0 15
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337.07736 15.0 15
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339.05087 220.0 220
339.07611 8.0 8
340.04871 33.0 33
341.06552 79.0 79
341.0863 6.0 6
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351.04086 7.0 7
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357.06091 366.0 366
358.05859 64.0 64
358.07111 60.0 60
358.09601 6.0 6
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364.05093 6.0 6
365.06491 17.0 17
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399.08218 7.0 7
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447.09048 8.0 8
//