MassBank Record: MSBNK-RIKEN-PR310975
ACCESSION: MSBNK-RIKEN-PR310975
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: Annotation level-1
CH$NAME: Luteolin-6-C-glucoside
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.59
AC$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$FOCUSED_ION: PRECURSOR_M/Z 449.10784
PK$SPLASH: splash10-0002-0049400000-d5b9bd62221279ebddef
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
62.84619 19.0 5
103.03757 34.0 9
109.02501 21.0 5
125.53257 17.0 4
133.02771 31.0 8
135.76485 18.0 5
137.02725 51.0 13
137.03212 26.0 7
149.01808 17.0 4
149.02487 18.0 5
162.02888 21.0 5
163.04413 20.0 5
165.01904 133.0 34
166.01939 35.0 9
175.03568 23.0 6
177.02275 48.0 12
187.04057 50.0 13
188.04651 24.0 6
192.05984 20.0 5
203.02873 28.0 7
212.04346 34.0 9
214.55327 33.0 8
215.0361 61.0 16
217.22881 17.0 4
229.0139 35.0 9
229.03554 22.0 6
243.03008 71.0 18
243.89632 20.0 5
244.03615 33.0 8
245.0372 42.0 11
245.05261 26.0 7
245.08479 21.0 5
247.02039 27.0 7
250.04643 20.0 5
255.07283 29.0 7
262.33551 20.0 5
263.27921 17.0 4
265.06512 45.0 12
266.259 20.0 5
267.06812 20.0 5
269.04385 85.0 22
270.06015 42.0 11
270.08755 32.0 8
271.06384 29.0 7
273.0296 33.0 8
281.04663 44.0 11
282.78168 23.0 6
283.03958 24.0 6
283.05795 256.0 66
285.05276 21.0 5
285.07077 27.0 7
286.01157 25.0 6
286.04398 78.0 20
286.05328 55.0 14
287.00201 22.0 6
287.03696 21.0 5
287.05399 113.0 29
287.06812 35.0 9
288.043 17.0 4
288.05939 81.0 21
288.39835 18.0 5
295.08322 47.0 12
296.061 17.0 4
296.73508 18.0 5
297.06845 69.0 18
297.07956 142.0 36
298.07791 43.0 11
298.99796 34.0 9
299.05338 3737.0 957
300.06216 640.0 164
301.05472 51.0 13
301.06506 38.0 10
301.08084 28.0 7
301.39435 17.0 4
302.0466 20.0 5
302.07318 21.0 5
302.34555 24.0 6
303.07086 56.0 14
309.07681 22.0 6
311.04877 220.0 56
311.07104 93.0 24
311.09439 61.0 16
312.04803 34.0 9
312.07062 18.0 5
313.05255 56.0 14
313.0654 31.0 8
313.07916 17.0 4
314.08319 28.0 7
315.04901 18.0 5
321.05957 38.0 10
321.08438 93.0 24
322.54865 19.0 5
323.07532 29.0 7
324.03778 18.0 5
324.0513 57.0 15
324.06717 61.0 16
325.03229 41.0 10
325.0433 59.0 15
325.07281 826.0 212
326.05276 45.0 12
326.07806 99.0 25
327.05768 46.0 12
327.07797 36.0 9
328.0918 19.0 5
329.01801 36.0 9
329.06552 2325.0 595
330.0582 286.0 73
330.07462 223.0 57
331.06689 43.0 11
331.08813 20.0 5
337.07474 50.0 13
337.52103 17.0 4
339.04858 37.0 9
339.07492 236.0 60
339.08798 386.0 99
339.10336 87.0 22
340.03464 25.0 6
340.06601 21.0 5
340.08685 114.0 29
340.10837 39.0 10
341.06281 20.0 5
341.07941 27.0 7
341.09769 30.0 8
347.00497 21.0 5
347.04559 20.0 5
348.61795 17.0 4
349.06921 91.0 23
349.08585 18.0 5
350.01962 32.0 8
350.07413 88.0 23
350.08786 35.0 9
352.96432 27.0 7
353.06766 1529.0 392
353.73328 17.0 4
354.06943 253.0 65
355.08435 21.0 5
360.16187 22.0 6
365.0307 48.0 12
365.06177 348.0 89
365.07846 109.0 28
366.07663 207.0 53
367.06339 66.0 17
367.07938 47.0 12
369.08371 29.0 7
369.09979 32.0 8
377.03101 18.0 5
377.05096 169.0 43
377.06693 146.0 37
377.08353 35.0 9
378.00815 24.0 6
378.04031 23.0 6
378.05887 63.0 16
378.07263 113.0 29
383.07916 808.0 207
384.06003 37.0 9
384.07883 124.0 32
384.8736 17.0 4
385.08539 23.0 6
394.00766 20.0 5
394.08905 20.0 5
395.06772 372.0 95
395.08243 393.0 101
396.04514 20.0 5
396.08517 73.0 19
396.16324 23.0 6
396.94812 40.0 10
397.08206 83.0 21
411.08493 23.0 6
413.05399 60.0 15
413.08521 651.0 167
414.0907 88.0 23
415.07755 17.0 4
415.09482 55.0 14
420.33234 20.0 5
430.08917 30.0 8
430.47522 20.0 5
431.05893 37.0 9
431.1011 1112.0 285
431.35178 18.0 5
432.07513 75.0 19
432.09515 206.0 53
440.39764 18.0 5
447.11133 20.0 5
448.09601 23.0 6
448.64005 18.0 5
449.05463 24.0 6
449.10727 3901.0 999
//