MassBank Record: MSBNK-RIKEN-PR305843
ACCESSION: MSBNK-RIKEN-PR305843
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: splash10-01p9-0970000000-936ab738afabc4ddd06f
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
63.02149 15.0 15
65.0015 8.0 8
83.01039 28.0 28
86.77399 6.0 6
89.03894 10.0 10
93.02738 6.0 6
97.02568 13.0 13
97.03014 13.0 13
106.04414 10.0 10
107.01227 114.0 114
107.04644 5.0 5
108.02016 42.0 42
108.9895 6.0 6
111.01151 6.0 6
117.03902 6.0 6
119.04996 27.0 27
120.01861 6.0 6
122.00002 19.0 19
122.02995 7.0 7
122.03848 8.0 8
123.00481 9.0 9
124.01627 16.0 16
125.02179 17.0 17
125.02999 7.0 7
131.00929 5.0 5
131.01704 6.0 6
131.03026 6.0 6
132.02452 9.0 9
133.0269 5.0 5
133.0529 6.0 6
133.06566 7.0 7
133.07582 6.0 6
134.04318 5.0 5
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136.01498 178.0 178
137.02196 11.0 11
138.02786 5.0 5
144.08078 6.0 6
145.02654 6.0 6
145.11142 5.0 5
146.03894 8.0 8
148.01003 10.0 10
149.01424 10.0 10
149.02617 5.0 5
149.98816 6.0 6
150.00107 6.0 6
150.03395 15.0 15
151.0014 501.0 500
152.00626 77.0 77
158.06619 5.0 5
160.05142 22.0 22
163.00186 31.0 31
163.04071 11.0 11
164.0089 1000.0 999
164.99312 10.0 10
165.01154 108.0 108
165.0199 38.0 38
165.5434 5.0 5
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227.1089 6.0 6
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230.095 6.0 6
237.05862 29.0 29
241.05075 6.0 6
241.08369 198.0 198
242.05028 7.0 7
242.05827 21.0 21
242.08868 22.0 22
243.0665 191.0 191
243.08855 6.0 6
244.0602 10.0 10
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265.03894 5.0 5
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270.04874 203.0 203
270.06003 137.0 137
270.82166 5.0 5
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271.09256 13.0 13
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276.03528 13.0 13
278.04346 5.0 5
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285.07617 912.0 911
286.0791 122.0 122
287.07684 23.0 23
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297.04181 6.0 6
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311.04672 5.0 5
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327.0882 17.0 17
336.05899 7.0 7
//