MassBank Record: MSBNK-RIKEN-PR305536
ACCESSION: MSBNK-RIKEN-PR305536
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-0049500000-48410a0aa9511a2f9b39
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
57.33367 5.0 5
119.01207 8.0 8
122.04093 7.0 7
133.02602 44.0 44
133.03123 25.0 25
134.03358 12.0 12
148.01675 5.0 5
149.02007 6.0 6
161.02641 8.0 8
162.02716 5.0 5
163.00052 18.0 18
163.0441 12.0 12
165.01524 11.0 11
170.99709 7.0 7
175.04005 16.0 16
176.01347 5.0 5
177.01665 6.0 6
179.03934 5.0 5
191.03679 6.0 6
193.01682 11.0 11
199.74927 6.0 6
200.05157 8.0 8
201.01161 5.0 5
201.01729 13.0 13
211.07845 7.0 7
224.04712 5.0 5
225.04831 12.0 12
228.0443 5.0 5
229.04781 5.0 5
233.05043 6.0 6
239.04324 8.0 8
239.07039 9.0 9
240.0497 6.0 6
241.04713 14.0 14
243.02419 8.0 8
243.03415 7.0 7
243.05891 5.0 5
250.06653 5.0 5
253.04938 12.0 12
255.06506 17.0 17
263.03922 6.0 6
267.06796 7.0 7
269.0484 17.0 17
270.04755 64.0 64
271.04788 6.0 6
281.03708 8.0 8
283.01834 8.0 8
284.03159 65.0 65
285.01337 5.0 5
285.04007 78.0 78
295.0607 10.0 10
297.0394 216.0 216
297.06207 9.0 9
298.04694 112.0 112
298.06079 31.0 31
299.03818 22.0 22
299.05414 124.0 124
300.06149 36.0 36
305.02768 5.0 5
309.03476 8.0 8
310.04114 11.0 11
311.05197 66.0 66
311.06216 18.0 18
312.06244 10.0 10
313.02689 27.0 27
316.11765 8.0 8
322.03781 5.0 5
324.01688 15.0 15
324.03156 18.0 18
325.03394 20.0 20
326.04181 9.0 9
327.04855 695.0 694
328.05093 189.0 189
328.07281 10.0 10
329.05087 34.0 34
329.06711 6.0 6
339.05438 76.0 76
340.05573 16.0 16
341.04065 5.0 5
341.06799 7.0 7
351.04431 8.0 8
357.06091 497.0 497
357.11374 7.0 7
357.1644 8.0 8
358.06357 129.0 129
358.54007 6.0 6
369.05737 37.0 37
371.05981 8.0 8
371.07376 11.0 11
381.06354 8.0 8
387.07596 5.0 5
393.0535 8.0 8
399.07208 5.0 5
413.08139 6.0 6
429.078 38.0 38
429.10327 13.0 13
430.07834 16.0 16
445.06958 17.0 17
446.07654 62.0 62
447.09055 1000.0 999
//