MassBank Record: MSBNK-RIKEN-PR301996
ACCESSION: MSBNK-RIKEN-PR301996
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$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$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/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY
ODBRNZZJSYPIDI-VJXVFPJBSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.591883
AC$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: splash10-004j-0039000000-e31a35d119e65891f060
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
85.03168 8.0 8
137.01929 11.0 11
165.01198 24.0 24
165.02107 6.0 6
167.03409 6.0 6
175.02788 10.0 10
188.20436 5.0 5
189.00694 8.0 8
189.01825 5.0 5
210.41663 5.0 5
215.02716 10.0 10
220.0307 7.0 7
242.24553 7.0 7
243.0847 6.0 6
254.07559 7.0 7
269.04932 11.0 11
282.06595 6.0 6
283.05237 10.0 10
283.06015 17.0 17
284.05832 11.0 11
286.02151 6.0 6
286.03671 12.0 12
286.05856 7.0 7
287.05389 62.0 62
287.06857 20.0 20
288.05692 15.0 15
296.07724 5.0 5
297.05069 11.0 11
297.06778 15.0 15
297.08698 14.0 14
298.08429 7.0 7
298.17337 6.0 6
299.02414 28.0 28
299.05676 1000.0 999
300.00171 5.0 5
300.0488 55.0 55
300.06183 182.0 182
301.06342 50.0 50
302.10834 7.0 7
311.03516 10.0 10
311.05453 76.0 76
311.06485 28.0 28
312.05795 18.0 18
313.02881 12.0 12
313.05713 9.0 9
313.08188 20.0 20
314.04349 12.0 12
321.07117 35.0 35
321.09131 5.0 5
323.05139 18.0 18
324.04141 7.0 7
324.05164 8.0 8
324.06879 18.0 18
325.01569 10.0 10
325.03217 21.0 21
325.04633 32.0 32
325.0741 167.0 167
326.07101 28.0 28
326.08643 12.0 12
327.03983 8.0 8
327.056 15.0 15
327.07397 17.0 17
328.0726 6.0 6
329.00467 10.0 10
329.02115 9.0 9
329.06677 692.0 691
330.04526 12.0 12
330.06992 102.0 102
331.06161 13.0 13
331.0719 15.0 15
335.06281 6.0 6
337.06186 13.0 13
337.07962 10.0 10
338.05637 6.0 6
339.03342 11.0 11
339.07578 78.0 78
339.09268 140.0 140
339.10284 49.0 49
340.06912 18.0 18
340.09229 26.0 26
340.10764 19.0 19
341.08276 21.0 21
341.09775 13.0 13
349.0582 25.0 25
349.07477 40.0 40
350.06693 11.0 11
351.05234 14.0 14
351.07376 5.0 5
353.00616 7.0 7
353.02872 7.0 7
353.05728 119.0 119
353.07675 83.0 83
354.06613 24.0 24
354.09421 11.0 11
365.03146 11.0 11
365.07199 103.0 103
366.06885 22.0 22
366.08029 11.0 11
367.06619 6.0 6
367.08054 11.0 11
368.08368 6.0 6
377.04849 21.0 21
377.06915 193.0 193
378.06995 34.0 34
383.07462 8.0 8
395.05792 20.0 20
395.07901 41.0 41
395.09503 28.0 28
396.08017 13.0 13
397.06479 8.0 8
397.08154 7.0 7
413.08337 10.0 10
//