MassBank Record: MSBNK-RIKEN-PR301968
ACCESSION: MSBNK-RIKEN-PR301968
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: splash10-0002-0049400000-bb2c5f34d6728a874977
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
103.03757 9.0 9
109.02501 5.0 5
133.02771 8.0 8
137.02725 13.0 13
137.03212 7.0 7
162.02888 5.0 5
163.04413 5.0 5
165.01904 34.0 34
166.01939 9.0 9
175.03568 6.0 6
177.02275 12.0 12
187.04057 13.0 13
188.04651 6.0 6
192.05984 5.0 5
203.02873 7.0 7
212.04346 9.0 9
214.55327 8.0 8
215.0361 16.0 16
229.0139 9.0 9
229.03554 6.0 6
243.03008 18.0 18
243.89632 5.0 5
244.03615 8.0 8
245.0372 11.0 11
245.05261 7.0 7
245.08479 5.0 5
247.02039 7.0 7
250.04643 5.0 5
255.07283 7.0 7
262.33551 5.0 5
265.06512 12.0 12
266.259 5.0 5
267.06812 5.0 5
269.04385 22.0 22
270.06015 11.0 11
270.08755 8.0 8
271.06384 7.0 7
273.0296 8.0 8
281.04663 11.0 11
282.78168 6.0 6
283.03958 6.0 6
283.05795 66.0 66
285.05276 5.0 5
285.07077 7.0 7
286.01157 6.0 6
286.04398 20.0 20
286.05328 14.0 14
287.00201 6.0 6
287.03696 5.0 5
287.05399 29.0 29
287.06812 9.0 9
288.05939 21.0 21
295.08322 12.0 12
297.06845 18.0 18
297.07956 36.0 36
298.07791 11.0 11
298.99796 9.0 9
299.05338 958.0 957
300.06216 164.0 164
301.05472 13.0 13
301.06506 10.0 10
301.08084 7.0 7
302.0466 5.0 5
302.07318 5.0 5
302.34555 6.0 6
303.07086 14.0 14
309.07681 6.0 6
311.04877 56.0 56
311.07104 24.0 24
311.09439 16.0 16
312.04803 9.0 9
313.05255 14.0 14
313.0654 8.0 8
314.08319 7.0 7
321.05957 10.0 10
321.08438 24.0 24
323.07532 7.0 7
324.0513 15.0 15
324.06717 16.0 16
325.03229 11.0 11
325.0433 15.0 15
325.07281 212.0 212
326.05276 12.0 12
326.07806 25.0 25
327.05768 12.0 12
327.07797 9.0 9
329.01801 9.0 9
329.06552 596.0 595
330.0582 73.0 73
330.07462 57.0 57
331.06689 11.0 11
331.08813 5.0 5
337.07474 13.0 13
339.04858 9.0 9
339.07492 60.0 60
339.08798 99.0 99
339.10336 22.0 22
340.03464 6.0 6
340.06601 5.0 5
340.08685 29.0 29
340.10837 10.0 10
341.06281 5.0 5
341.07941 7.0 7
341.09769 8.0 8
347.00497 5.0 5
347.04559 5.0 5
349.06921 23.0 23
350.01962 8.0 8
350.07413 23.0 23
350.08786 9.0 9
352.96432 7.0 7
353.06766 392.0 392
354.06943 65.0 65
355.08435 5.0 5
360.16187 6.0 6
365.0307 12.0 12
365.06177 89.0 89
365.07846 28.0 28
366.07663 53.0 53
367.06339 17.0 17
367.07938 12.0 12
369.08371 7.0 7
369.09979 8.0 8
377.05096 43.0 43
377.06693 37.0 37
377.08353 9.0 9
378.00815 6.0 6
378.04031 6.0 6
378.05887 16.0 16
378.07263 29.0 29
383.07916 207.0 207
384.06003 9.0 9
384.07883 32.0 32
385.08539 6.0 6
394.00766 5.0 5
394.08905 5.0 5
395.06772 95.0 95
395.08243 101.0 101
396.04514 5.0 5
396.08517 19.0 19
396.16324 6.0 6
396.94812 10.0 10
397.08206 21.0 21
411.08493 6.0 6
413.05399 15.0 15
413.08521 167.0 167
414.0907 23.0 23
415.09482 14.0 14
420.33234 5.0 5
430.08917 8.0 8
430.47522 5.0 5
431.05893 9.0 9
431.1011 285.0 285
432.07513 19.0 19
432.09515 53.0 53
447.11133 5.0 5
448.09601 6.0 6
449.05463 6.0 6
449.10727 1000.0 999
//