MassBank Record: MSBNK-RIKEN-PR305548
ACCESSION: MSBNK-RIKEN-PR305548
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-0049500000-6727cdc7681b1a46fa08
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
109.02788 6.0 6
133.02145 8.0 8
133.02882 27.0 27
134.02985 15.0 15
134.04041 12.0 12
135.00784 6.0 6
149.02299 10.0 10
162.99706 18.0 18
163.00954 10.0 10
163.03748 7.0 7
165.01593 8.0 8
167.03146 5.0 5
169.07741 6.0 6
175.03989 20.0 20
187.03387 6.0 6
187.04318 6.0 6
191.02991 5.0 5
192.70697 10.0 10
198.06085 10.0 10
199.03929 9.0 9
201.01448 8.0 8
213.05746 10.0 10
218.05429 6.0 6
221.04091 5.0 5
224.04759 5.0 5
225.06042 7.0 7
227.03137 8.0 8
229.04561 10.0 10
239.03757 7.0 7
240.036 5.0 5
241.04823 6.0 6
243.02455 15.0 15
252.036 8.0 8
254.04233 6.0 6
255.0748 13.0 13
256.03497 14.0 14
268.03049 6.0 6
269.00952 6.0 6
269.03702 29.0 29
269.05118 25.0 25
270.03806 18.0 18
270.04825 13.0 13
281.04239 5.0 5
282.04422 6.0 6
284.03369 24.0 24
284.04553 17.0 17
285.02826 29.0 29
285.04205 111.0 111
286.04459 28.0 28
295.01984 5.0 5
296.03516 8.0 8
297.01517 7.0 7
297.04071 161.0 161
297.98148 6.0 6
298.04675 222.0 222
299.04321 39.0 39
299.05637 133.0 133
300.05508 22.0 22
310.05157 10.0 10
311.01892 6.0 6
311.0538 68.0 68
311.06546 29.0 29
313.03784 8.0 8
313.67511 6.0 6
324.02603 12.0 12
325.039 22.0 22
326.03809 20.0 20
326.9808 6.0 6
327.05106 680.0 679
327.08578 10.0 10
328.05362 167.0 167
328.08496 11.0 11
329.06027 6.0 6
329.07278 7.0 7
338.04449 7.0 7
339.04831 68.0 68
339.06723 16.0 16
340.05182 17.0 17
341.06149 9.0 9
343.05829 6.0 6
356.04974 6.0 6
357.06107 502.0 501
357.09155 5.0 5
357.10931 10.0 10
358.06393 110.0 110
359.05472 8.0 8
359.07581 10.0 10
365.05542 6.0 6
369.06021 52.0 52
371.05292 7.0 7
381.0726 6.0 6
387.07175 12.0 12
388.07581 8.0 8
393.06152 8.0 8
399.06143 6.0 6
411.04996 6.0 6
411.0817 13.0 13
411.97549 7.0 7
412.08109 9.0 9
429.08286 71.0 71
430.04031 6.0 6
430.0979 8.0 8
431.08679 17.0 17
432.0863 6.0 6
445.07996 9.0 9
446.07446 55.0 55
446.0943 25.0 25
447.09268 1000.0 999
//