MassBank Record: MSBNK-RIKEN-PR302148
ACCESSION: MSBNK-RIKEN-PR302148
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-0590000000-489cf4afbf663b400a5c
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
67.01912 12.0 12
68.99203 5.0 5
69.00114 17.0 17
73.43104 6.0 6
89.04163 10.0 10
111.00454 10.0 10
111.02052 6.0 6
117.02958 20.0 20
117.03527 25.0 25
125.02573 6.0 6
128.05727 7.0 7
135.03926 91.0 91
135.04855 56.0 56
136.05103 15.0 15
137.0215 57.0 57
150.02977 7.0 7
152.99297 5.0 5
153.01703 375.0 375
153.02605 85.0 85
153.04224 5.0 5
154.02116 40.0 40
155.02663 6.0 6
155.05574 7.0 7
160.99699 5.0 5
161.01746 18.0 18
161.0255 46.0 46
162.03226 6.0 6
163.03838 5.0 5
171.04688 6.0 6
173.06104 6.0 6
174.06499 7.0 7
175.0399 8.0 8
177.06285 5.0 5
179.0295 12.0 12
184.68898 10.0 10
185.67145 7.0 7
189.04907 10.0 10
195.04199 6.0 6
199.03374 6.0 6
203.03752 14.0 14
213.05128 8.0 8
215.61073 5.0 5
216.04791 5.0 5
219.07129 7.0 7
231.05984 8.0 8
241.02357 11.0 11
241.04007 21.0 21
241.05135 38.0 38
241.06236 12.0 12
242.03915 14.0 14
242.05232 9.0 9
242.06656 14.0 14
245.03564 19.0 19
245.05078 12.0 12
258.06229 6.0 6
259.05789 7.0 7
269.03619 9.0 9
269.04816 10.0 10
270.05618 6.0 6
287.00458 12.0 12
287.01981 14.0 14
287.05359 1000.0 999
288.02151 9.0 9
288.06033 195.0 195
289.06335 18.0 18
//