MassBank Record: MSBNK-RIKEN-PR305793
ACCESSION: MSBNK-RIKEN-PR305793
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: splash10-01p9-0980000000-a29d98dfdad132bf14bd
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
83.01284 46.0 46
89.02751 6.0 6
97.02975 13.0 13
107.01189 101.0 101
108.01978 38.0 38
109.02656 12.0 12
111.00367 8.0 8
115.88139 5.0 5
119.01517 13.0 13
119.04803 22.0 22
119.87914 6.0 6
120.01762 26.0 26
120.06102 8.0 8
120.44952 5.0 5
121.18954 10.0 10
124.00832 13.0 13
125.02406 20.0 20
131.00197 7.0 7
131.01485 22.0 22
132.01579 9.0 9
132.05241 7.0 7
133.02638 22.0 22
133.03479 16.0 16
133.06567 13.0 13
135.00764 26.0 26
136.01694 165.0 165
137.01874 33.0 33
138.01405 6.0 6
138.02689 9.0 9
144.05736 9.0 9
145.02756 6.0 6
148.01295 8.0 8
148.38708 6.0 6
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150.03685 17.0 17
151.00212 503.0 502
151.99921 6.0 6
152.0078 14.0 14
157.03026 8.0 8
158.03705 6.0 6
159.04323 14.0 14
159.04944 19.0 19
160.05037 24.0 24
163.00275 14.0 14
163.12645 12.0 12
164.01079 1000.0 999
165.01445 104.0 104
166.01112 18.0 18
166.02174 15.0 15
168.45403 6.0 6
170.0779 22.0 22
171.0545 6.0 6
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175.00323 123.0 123
175.0753 110.0 110
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242.10393 16.0 16
243.05717 48.0 48
243.0672 197.0 197
244.06633 18.0 18
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267.056 15.0 15
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270.05054 255.0 255
271.05112 37.0 37
272.10477 6.0 6
277.0589 5.0 5
281.08148 16.0 16
283.06119 19.0 19
284.07672 9.0 9
285.07642 964.0 963
286.07764 167.0 167
286.09982 8.0 8
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317.12189 5.0 5
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481.75461 9.0 9
//