MassBank Record: MSBNK-RIKEN-PR302138
ACCESSION: MSBNK-RIKEN-PR302138
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-0590000000-61c82c45d778556b6e19
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
67.01569 17.0 17
67.02235 10.0 10
68.9987 11.0 11
89.03816 15.0 15
103.05457 5.0 5
109.02571 6.0 6
111.00552 12.0 12
115.0518 11.0 11
115.05701 6.0 6
117.03677 10.0 10
117.99897 6.0 6
125.02812 8.0 8
135.04411 119.0 119
136.04257 5.0 5
136.04971 5.0 5
137.02667 18.0 18
145.06541 7.0 7
147.04207 10.0 10
153.0052 41.0 41
153.01913 468.0 468
154.01865 34.0 34
154.02762 23.0 23
161.0081 6.0 6
161.02179 47.0 47
162.02592 16.0 16
173.05827 6.0 6
179.03354 19.0 19
179.04315 7.0 7
180.03923 7.0 7
185.05315 6.0 6
185.0632 16.0 16
203.03003 13.0 13
203.04375 6.0 6
213.02888 8.0 8
213.04991 29.0 29
217.04659 8.0 8
219.07198 7.0 7
228.02631 5.0 5
231.05826 8.0 8
231.07175 9.0 9
240.03638 7.0 7
241.02782 7.0 7
241.05028 93.0 93
245.04143 16.0 16
259.01559 5.0 5
259.05176 7.0 7
259.06537 7.0 7
269.03589 14.0 14
269.04819 23.0 23
270.05341 9.0 9
287.0163 11.0 11
287.02625 19.0 19
287.05438 1000.0 999
288.02982 6.0 6
288.05795 177.0 177
288.07346 26.0 26
289.05283 12.0 12
289.07016 19.0 19
//