MassBank Record: MSBNK-RIKEN-PR302204
ACCESSION: MSBNK-RIKEN-PR302204
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$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
CH$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/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: INCHIKEY
RMCRQBAILCLJGU-HIBKWJPLSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.327617
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.2021322
PK$SPLASH: splash10-000i-0191000000-f72c97e0e42cfd67e8d3
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
69.03603 10.0 10
71.04646 32.0 32
71.05293 24.0 24
85.02761 82.0 82
85.03426 35.0 35
86.0606 11.0 11
99.04579 6.0 6
121.05804 14.0 14
122.07571 14.0 14
124.64243 7.0 7
129.0558 77.0 77
130.05537 16.0 16
135.07663 8.0 8
136.08765 6.0 6
145.05556 10.0 10
147.06924 32.0 32
153.00821 13.0 13
153.01961 86.0 86
161.06696 7.0 7
175.03763 9.0 9
177.01968 7.0 7
179.03346 8.0 8
181.03915 7.0 7
182.40982 6.0 6
187.6257 6.0 6
195.01036 9.0 9
195.02148 49.0 49
195.03023 36.0 36
196.02644 8.0 8
203.05602 8.0 8
217.03841 8.0 8
219.02147 37.0 37
219.03008 47.0 47
221.0423 7.0 7
221.0569 8.0 8
245.02327 6.0 6
245.03702 43.0 43
246.04279 21.0 21
253.04744 7.0 7
257.05359 7.0 7
261.01843 9.0 9
261.0246 22.0 22
261.03763 21.0 21
263.03387 24.0 24
263.05627 234.0 234
264.04062 7.0 7
264.05981 14.0 14
264.07224 8.0 8
265.06073 8.0 8
269.07437 6.0 6
275.06754 6.0 6
279.03021 8.0 8
281.06512 60.0 60
283.08337 9.0 9
286.08118 7.0 7
287.04547 21.0 21
287.09082 1000.0 999
288.08969 155.0 155
288.09958 93.0 93
288.12115 8.0 8
289.09479 7.0 7
299.09998 32.0 32
311.0892 7.0 7
329.08902 24.0 24
329.1055 36.0 36
341.08914 9.0 9
341.38107 7.0 7
353.09647 10.0 10
354.10275 8.0 8
355.11813 6.0 6
363.07077 14.0 14
363.08728 21.0 21
366.10159 8.0 8
371.06848 15.0 15
379.09235 7.0 7
379.11819 44.0 44
380.13373 7.0 7
384.63461 8.0 8
395.12869 16.0 16
397.13135 14.0 14
413.09076 7.0 7
415.13559 20.0 20
423.90503 6.0 6
431.11746 8.0 8
431.14789 10.0 10
433.13666 11.0 11
434.14764 11.0 11
552.58356 7.0 7
//