MassBank Record: MSBNK-RIKEN-PR302172
ACCESSION: MSBNK-RIKEN-PR302172
RECORD_TITLE: Luteolin-8-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$NAME: Luteolin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY
PLAPMLGJVGLZOV-VPRICQMDSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 3.715683
AC$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$FOCUSED_ION: PRECURSOR_M/Z 449.1078379
PK$SPLASH: splash10-0002-0028900000-19d8522139c4fd86a6f3
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
137.02148 12.0 12
161.02472 7.0 7
189.06064 5.0 5
205.04752 8.0 8
217.0472 19.0 19
243.03615 5.0 5
259.06061 17.0 17
261.0419 11.0 11
271.06284 17.0 17
272.06921 27.0 27
283.05048 5.0 5
286.04453 10.0 10
287.03821 11.0 11
287.05554 9.0 9
287.06439 9.0 9
299.02206 7.0 7
299.05615 215.0 215
300.03339 6.0 6
300.04797 32.0 32
300.06424 115.0 115
301.06467 46.0 46
311.05344 47.0 47
313.03217 7.0 7
313.04443 8.0 8
313.06433 13.0 13
313.07654 28.0 28
314.07211 8.0 8
325.06464 8.0 8
327.04318 9.0 9
327.05829 11.0 11
329.01559 6.0 6
329.06546 333.0 333
330.03156 10.0 10
330.05795 38.0 38
330.0723 37.0 37
331.06998 9.0 9
339.05164 11.0 11
339.07883 31.0 31
339.09537 55.0 55
340.08792 20.0 20
341.06146 17.0 17
342.06155 8.0 8
342.08768 12.0 12
353.06708 77.0 77
353.0813 13.0 13
354.05054 13.0 13
354.06662 22.0 22
354.07944 17.0 17
359.0723 15.0 15
367.07794 18.0 18
371.08142 7.0 7
372.08258 5.0 5
373.95175 5.0 5
383.0744 77.0 77
384.06885 13.0 13
384.0816 9.0 9
385.08673 9.0 9
395.05695 20.0 20
395.08182 42.0 42
396.09094 9.0 9
401.09006 6.0 6
413.04541 5.0 5
413.08813 110.0 110
414.08896 12.0 12
414.10391 12.0 12
414.12262 5.0 5
415.08392 9.0 9
431.06595 7.0 7
431.09506 156.0 156
432.09479 41.0 41
449.04047 12.0 12
449.0704 17.0 17
449.10699 1000.0 999
//