MassBank Record: MSBNK-RIKEN-PR305711
ACCESSION: MSBNK-RIKEN-PR305711
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$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.467
AC$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: splash10-001i-0920000000-f956a9b1b7d5bc121e81
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
65.00145 25.0 25
65.00631 6.0 6
81.0326 8.0 8
81.55293 6.0 6
83.01384 29.0 29
90.04692 6.0 6
105.03426 9.0 9
106.04485 7.0 7
107.01257 222.0 222
115.01641 9.0 9
121.02137 9.0 9
121.0276 26.0 26
121.03536 9.0 9
122.03536 11.0 11
127.05252 8.0 8
129.07159 8.0 8
131.04851 9.0 9
132.02005 64.0 64
133.02849 1000.0 999
134.0322 114.0 114
137.02104 6.0 6
142.04099 8.0 8
143.04163 9.0 9
143.05069 29.0 29
143.06367 9.0 9
145.02806 23.0 23
145.0656 14.0 14
147.04575 24.0 24
149.02454 133.0 133
150.02287 7.0 7
151.00218 334.0 334
152.00722 18.0 18
154.05276 8.0 8
157.79352 7.0 7
158.03554 9.0 9
159.05 9.0 9
169.01367 6.0 6
169.05984 20.0 20
170.04095 8.0 8
171.03389 15.0 15
171.04462 42.0 42
173.02408 9.0 9
174.01993 6.0 6
175.03616 109.0 109
175.04309 37.0 37
176.03593 7.0 7
176.04878 11.0 11
179.05731 13.0 13
182.03008 12.0 12
183.05086 7.0 7
187.04379 13.0 13
188.03421 7.0 7
189.04942 13.0 13
195.04123 6.0 6
197.02525 6.0 6
197.0526 11.0 11
197.06302 13.0 13
198.02872 25.0 25
198.03642 15.0 15
198.05667 9.0 9
198.07178 11.0 11
199.03136 38.0 38
199.03867 53.0 53
199.04741 55.0 55
200.00421 6.0 6
200.04176 33.0 33
200.05728 12.0 12
201.01709 99.0 99
213.0515 15.0 15
214.02472 11.0 11
214.05899 15.0 15
215.04085 19.0 19
217.0153 9.0 9
217.04996 74.0 74
223.02972 7.0 7
223.04654 21.0 21
226.02275 17.0 17
228.03082 7.0 7
228.04341 9.0 9
229.04047 6.0 6
230.022 13.0 13
231.07254 10.0 10
240.037 7.0 7
241.0526 30.0 30
243.0312 10.0 10
256.03595 7.0 7
257.03394 8.0 8
257.04349 8.0 8
267.0253 36.0 36
268.04434 6.0 6
284.03003 18.0 18
285.04025 303.0 303
286.03827 17.0 17
286.05212 6.0 6
286.58386 6.0 6
287.05688 7.0 7
//