MassBank Record: MSBNK-RIKEN-PR302126
ACCESSION: MSBNK-RIKEN-PR302126
RECORD_TITLE: Luteolin-4'-O-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$NAME: Luteolin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY
UHNXUSWGOJMEFO-QNDFHXLGSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.454216
AC$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: splash10-000i-0590000000-e5dd3dd521b9329519a6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
67.01875 27.0 27
68.99496 6.0 6
69.0013 6.0 6
79.05855 6.0 6
88.90242 5.0 5
89.03586 9.0 9
89.04256 11.0 11
109.02948 10.0 10
110.9984 7.0 7
111.00882 10.0 10
111.04577 5.0 5
117.02514 11.0 11
117.03568 14.0 14
130.06956 8.0 8
133.02548 7.0 7
135.04498 159.0 159
137.01909 10.0 10
137.02412 30.0 30
138.02377 11.0 11
152.87856 5.0 5
153.01889 418.0 418
154.01892 29.0 29
154.02708 10.0 10
157.05305 6.0 6
157.06213 6.0 6
161.02618 32.0 32
173.05598 5.0 5
178.98824 7.0 7
179.0336 12.0 12
181.02826 5.0 5
185.06418 18.0 18
189.04189 8.0 8
195.04259 6.0 6
199.03253 13.0 13
203.03024 10.0 10
212.036 6.0 6
212.05557 8.0 8
213.05557 12.0 12
214.04424 7.0 7
223.04568 8.0 8
231.05984 9.0 9
241.03561 7.0 7
241.05144 43.0 43
242.06308 8.0 8
245.04311 8.0 8
269.03717 34.0 34
287.00504 6.0 6
287.01837 13.0 13
287.05563 1000.0 999
288.06171 161.0 161
288.08502 7.0 7
289.02985 8.0 8
289.06485 22.0 22
//