MassBank Record: MSBNK-RIKEN-PR305818
ACCESSION: MSBNK-RIKEN-PR305818
RECORD_TITLE: isosakuranetin-7-O-rutinoside; 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$NAME: isosakuranetin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C28H34O14
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3
CH$LINK: INCHIKEY
RMCRQBAILCLJGU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.356184
AC$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$FOCUSED_ION: PRECURSOR_M/Z 593.18757934783
PK$SPLASH: splash10-01p9-0970000000-ff3063cfc83515f16fd9
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
58.29285 5.0 5
66.00457 5.0 5
73.04742 9.0 9
83.01042 15.0 15
83.01489 21.0 21
84.01353 7.0 7
85.02482 5.0 5
86.00257 5.0 5
93.0318 12.0 12
97.02779 6.0 6
107.00732 15.0 15
107.01208 38.0 38
108.01971 70.0 70
108.0263 15.0 15
115.03826 9.0 9
117.03416 6.0 6
119.04909 43.0 43
120.02168 15.0 15
121.99722 5.0 5
122.00397 12.0 12
122.75179 6.0 6
124.01194 10.0 10
124.01831 15.0 15
125.02669 31.0 31
126.03074 9.0 9
127.97103 5.0 5
130.03973 5.0 5
131.01587 17.0 17
133.02528 17.0 17
133.02977 7.0 7
136.01434 179.0 179
137.02371 16.0 16
138.03185 11.0 11
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150.02818 5.0 5
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152.0047 54.0 54
156.05345 7.0 7
156.05956 5.0 5
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160.05457 33.0 33
162.99402 12.0 12
163.00435 29.0 29
163.50804 6.0 6
163.97392 6.0 6
164.01009 1000.0 999
164.02971 5.0 5
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165.01282 95.0 95
166.01207 6.0 6
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172.05368 10.0 10
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242.04585 10.0 10
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243.06557 197.0 197
244.06947 33.0 33
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269.0535 20.0 20
269.07642 6.0 6
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270.07977 8.0 8
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283.05984 33.0 33
284.0636 19.0 19
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286.08093 182.0 182
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294.03726 5.0 5
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404.76776 5.0 5
//