MassBank Record: MSBNK-RIKEN-PR305786
ACCESSION: MSBNK-RIKEN-PR305786
RECORD_TITLE: Luteolin-8-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$NAME: Luteolin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
CH$LINK: INCHIKEY
PLAPMLGJVGLZOV-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.7038
AC$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-0297000000-0c5890fd8c786aaad8e1
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
87.0045 7.0 7
91.05214 8.0 8
97.02724 25.0 25
101.01971 6.0 6
109.03112 6.0 6
119.04852 11.0 11
121.02956 8.0 8
122.39252 6.0 6
125.02048 5.0 5
126.09498 10.0 10
129.03717 6.0 6
133.02544 53.0 53
133.03151 19.0 19
134.0421 11.0 11
135.041 11.0 11
135.05093 9.0 9
137.02531 7.0 7
137.47743 6.0 6
138.59483 5.0 5
139.02008 6.0 6
145.0273 6.0 6
147.03856 14.0 14
149.02496 31.0 31
151.00421 8.0 8
151.04613 9.0 9
161.01387 7.0 7
161.02348 14.0 14
162.02795 11.0 11
162.03259 5.0 5
162.99959 12.0 12
163.03914 57.0 57
164.01425 6.0 6
164.04106 8.0 8
165.01926 54.0 54
166.01514 7.0 7
169.05775 5.0 5
173.02235 7.0 7
173.88054 6.0 6
174.03174 8.0 8
175.04054 76.0 76
176.00687 6.0 6
176.04489 17.0 17
177.01712 20.0 20
177.02577 13.0 13
179.03648 13.0 13
180.3373 7.0 7
185.05502 11.0 11
187.07541 6.0 6
189.02216 8.0 8
189.05302 6.0 6
191.02899 18.0 18
191.03639 32.0 32
192.03865 6.0 6
193.01083 12.0 12
193.03683 9.0 9
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195.78009 5.0 5
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199.04335 6.0 6
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211.03621 27.0 27
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225.04889 18.0 18
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255.03551 22.0 22
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286.04327 46.0 46
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287.05307 7.0 7
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295.02502 5.0 5
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297.04034 416.0 416
297.07968 10.0 10
298.04648 305.0 305
299.05637 727.0 726
300.05615 111.0 111
300.065 45.0 45
301.06015 21.0 21
310.05161 5.0 5
311.02704 14.0 14
311.05099 37.0 37
311.06235 37.0 37
312.06302 13.0 13
313.01379 8.0 8
313.03412 39.0 39
313.0452 21.0 21
314.04291 17.0 17
321.06897 7.0 7
323.05481 5.0 5
324.02133 16.0 16
324.0347 12.0 12
325.03925 17.0 17
326.03421 10.0 10
326.04257 5.0 5
327.05017 1000.0 999
328.04916 211.0 211
328.7027 5.0 5
329.04596 30.0 30
329.06171 41.0 41
330.05957 9.0 9
338.04581 7.0 7
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339.0351 22.0 22
339.0553 58.0 58
340.05429 21.0 21
341.07492 14.0 14
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351.04846 6.0 6
357.05951 79.0 79
357.09302 5.0 5
358.06427 19.0 19
366.07324 6.0 6
369.05576 18.0 18
369.07672 10.0 10
393.05664 16.0 16
399.07047 5.0 5
440.09183 6.0 6
//