MassBank Record: MSBNK-RIKEN-PR305542
ACCESSION: MSBNK-RIKEN-PR305542
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-0189000000-2d3d5810b030ab64395c
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
105.03546 10.0 10
109.03074 7.0 7
121.02764 18.0 18
125.02287 7.0 7
132.01823 6.0 6
133.02617 48.0 48
134.03181 12.0 12
135.04962 7.0 7
135.30093 6.0 6
135.67566 5.0 5
137.02864 13.0 13
145.0276 8.0 8
147.04694 7.0 7
148.01073 6.0 6
149.02286 22.0 22
151.0081 11.0 11
161.01643 11.0 11
161.02481 17.0 17
162.02206 9.0 9
163.00385 13.0 13
163.03589 15.0 15
163.04469 10.0 10
163.05373 6.0 6
164.80547 5.0 5
165.0163 46.0 46
167.04578 9.0 9
171.04306 8.0 8
172.84065 8.0 8
174.02399 6.0 6
175.00484 6.0 6
175.02933 10.0 10
175.04089 26.0 26
176.01028 12.0 12
176.98163 6.0 6
177.02 5.0 5
179.02834 7.0 7
179.0361 13.0 13
179.04521 12.0 12
183.07817 7.0 7
185.02219 14.0 14
185.06134 5.0 5
189.02261 11.0 11
192.02643 5.0 5
193.01395 22.0 22
199.04161 15.0 15
199.07669 5.0 5
201.01514 23.0 23
203.0295 21.0 21
204.00255 7.0 7
205.01047 5.0 5
209.06093 8.0 8
211.03696 11.0 11
211.07263 7.0 7
212.07961 6.0 6
213.04721 10.0 10
213.0551 11.0 11
215.03421 6.0 6
217.04138 5.0 5
219.02571 6.0 6
221.04642 12.0 12
225.0477 19.0 19
227.01738 5.0 5
228.03145 18.0 18
229.00162 6.0 6
229.04745 8.0 8
230.05206 8.0 8
231.06097 9.0 9
237.31117 5.0 5
238.06923 7.0 7
240.04524 10.0 10
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241.05333 20.0 20
242.05199 5.0 5
243.02196 6.0 6
243.03743 10.0 10
253.04575 14.0 14
254.04771 11.0 11
255.02657 30.0 30
255.0556 11.0 11
255.06482 8.0 8
255.08199 6.0 6
256.07233 9.0 9
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260.03296 5.0 5
264.45621 9.0 9
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268.03598 5.0 5
269.0419 95.0 95
269.05234 28.0 28
270.0462 57.0 57
270.0607 8.0 8
271.05905 19.0 19
271.07013 15.0 15
272.06146 6.0 6
279.02911 8.0 8
283.02585 11.0 11
284.01712 19.0 19
284.03311 135.0 135
285.03802 342.0 342
286.02945 8.0 8
286.04398 33.0 33
286.06058 9.0 9
286.5199 5.0 5
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289.0434 5.0 5
294.05457 5.0 5
295.0563 23.0 23
297.03082 253.0 253
297.04193 372.0 372
297.08334 9.0 9
298.04422 438.0 438
298.63202 6.0 6
298.6824 7.0 7
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300.04089 9.0 9
300.05923 64.0 64
301.06921 9.0 9
301.30994 5.0 5
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310.04431 7.0 7
310.40115 6.0 6
311.04828 137.0 137
311.0683 30.0 30
312.03311 13.0 13
312.36316 7.0 7
313.03485 28.0 28
313.05957 11.0 11
321.07812 9.0 9
321.75879 7.0 7
324.01517 6.0 6
325.02905 41.0 41
325.0441 8.0 8
325.06384 6.0 6
326.03027 7.0 7
326.04294 10.0 10
326.90878 7.0 7
327.0498 1000.0 999
328.0513 171.0 171
329.05042 31.0 31
329.07336 8.0 8
329.17197 9.0 9
330.06598 15.0 15
331.05841 7.0 7
337.02097 6.0 6
337.05627 5.0 5
337.07645 18.0 18
339.04648 306.0 306
340.05212 52.0 52
340.07031 8.0 8
341.05429 73.0 73
341.07855 27.0 27
351.05573 20.0 20
355.04907 14.0 14
355.07785 7.0 7
357.03525 14.0 14
357.06097 471.0 471
358.06552 71.0 71
358.07913 36.0 36
360.0694 6.0 6
365.05896 5.0 5
365.07834 9.0 9
369.06021 35.0 35
370.06854 15.0 15
371.07492 5.0 5
381.08881 7.0 7
382.07498 5.0 5
383.06909 9.0 9
392.05426 7.0 7
393.05978 9.0 9
//