MassBank Record: MSBNK-RIKEN-PR309287
ACCESSION: MSBNK-RIKEN-PR309287
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: Annotation level-1
CH$NAME: Luteolin-8-C-glucoside
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C(O)=C4
CH$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
CH$LINK: INCHIKEY
PLAPMLGJVGLZOV-UHFFFAOYSA-N
AC$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 +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$CHROMATOGRAPHY: RETENTION_TIME 3.7
AC$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$FOCUSED_ION: PRECURSOR_M/Z 447.09328
PK$SPLASH: splash10-004j-0139200000-de9382f556a06ff0236a
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
57.81124 19.0 4
77.03645 22.0 4
91.05297 28.0 6
95.01056 20.0 4
97.02972 20.0 4
109.02711 24.0 5
125.02364 55.0 11
131.04898 48.0 10
133.01825 20.0 4
133.02893 213.0 43
134.03856 42.0 8
138.24884 18.0 4
147.01027 18.0 4
147.04057 20.0 4
149.02237 40.0 8
149.02798 25.0 5
151.00639 43.0 9
156.05704 25.0 5
161.0238 100.0 20
162.99664 24.0 5
163.00546 44.0 9
163.03946 52.0 10
165.00558 20.0 4
165.01817 34.0 7
171.07658 30.0 6
173.0192 25.0 5
175.03505 20.0 4
175.04343 23.0 5
176.04268 20.0 4
178.99942 23.0 5
185.02606 21.0 4
188.04413 24.0 5
191.03557 20.0 4
192.00684 21.0 4
192.03806 20.0 4
193.01561 28.0 6
193.84756 33.0 7
198.02336 25.0 5
199.0699 24.0 5
200.05054 28.0 6
200.81888 20.0 4
201.01324 42.0 8
212.04247 32.0 6
212.04955 22.0 4
213.05035 44.0 9
215.06561 21.0 4
220.71983 33.0 7
225.06017 41.0 8
227.03461 24.0 5
227.77718 21.0 4
227.88913 22.0 4
228.04616 21.0 4
229.04324 20.0 4
231.05957 21.0 4
231.16229 19.0 4
237.06511 25.0 5
240.03445 40.0 8
241.04782 52.0 10
249.04837 18.0 4
253.04572 25.0 5
255.03427 20.0 4
255.0713 25.0 5
256.02646 22.0 4
259.05383 29.0 6
271.05099 30.0 6
271.94226 33.0 7
279.03729 43.0 9
279.06378 18.0 4
279.87329 26.0 5
282.76025 20.0 4
283.0231 23.0 5
284.01352 43.0 9
284.02649 147.0 30
284.03903 205.0 41
285.03995 433.0 87
286.03842 20.0 4
287.02469 19.0 4
288.04575 20.0 4
297.0394 819.0 165
297.06369 22.0 4
298.03415 155.0 31
298.04657 369.0 74
298.81003 21.0 4
299.05252 709.0 143
299.07281 51.0 10
300.05969 97.0 20
301.05081 44.0 9
301.0658 20.0 4
303.8483 23.0 5
309.04465 23.0 5
311.03482 23.0 5
311.04987 60.0 12
311.07114 24.0 5
312.02722 32.0 6
312.0697 18.0 4
312.31604 21.0 4
313.01068 20.0 4
313.02957 46.0 9
313.04263 30.0 6
324.02042 20.0 4
324.03082 21.0 4
324.07843 18.0 4
325.03156 22.0 4
326.04205 25.0 5
327.04968 4964.0 999
327.08145 45.0 9
328.05545 947.0 191
328.5798 18.0 4
329.05161 205.0 41
329.43253 18.0 4
330.06253 37.0 7
335.05801 20.0 4
338.04675 20.0 4
339.03937 32.0 6
339.0553 54.0 11
340.04791 26.0 5
341.05112 35.0 7
342.0647 28.0 6
356.06778 24.0 5
357.05841 1418.0 285
358.06104 278.0 56
358.07779 48.0 10
359.06287 39.0 8
365.0661 24.0 5
369.06201 212.0 43
370.05334 24.0 5
371.06073 19.0 4
371.10138 18.0 4
412.07257 19.0 4
418.08054 25.0 5
419.07935 35.0 7
420.0946 21.0 4
445.05225 30.0 6
445.07108 72.0 14
445.09546 27.0 5
446.07556 137.0 28
447.09283 2078.0 418
//