ACCESSION: MSBNK-RIKEN-PR302199
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$SPLASH: splash10-000t-0021950000-8fd1eb4486c9e934ff9c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  111.04241 10.0 10
  129.05867 10.0 10
  130.05524 6.0 6
  176.66121 7.0 7
  179.03015 9.0 9
  222.27922 9.0 9
  244.25046 12.0 12
  246.81133 6.0 6
  255.07983 13.0 13
  255.09799 26.0 26
  256.54672 8.0 8
  281.06216 30.0 30
  281.08487 19.0 19
  282.05908 9.0 9
  282.07147 10.0 10
  287.09161 339.0 339
  288.09946 61.0 61
  311.08463 9.0 9
  317.64993 8.0 8
  317.76044 6.0 6
  329.10672 66.0 66
  330.1113 17.0 17
  331.12289 16.0 16
  383.116 25.0 25
  395.10825 6.0 6
  397.11349 41.0 41
  397.13165 53.0 53
  398.10001 8.0 8
  398.13507 8.0 8
  399.11197 7.0 7
  413.08194 9.0 9
  415.11646 20.0 20
  415.13638 99.0 99
  415.14816 39.0 39
  415.92413 6.0 6
  416.14243 33.0 33
  416.84851 6.0 6
  417.14014 10.0 10
  421.57349 9.0 9
  431.08884 6.0 6
  431.13901 71.0 71
  432.13696 24.0 24
  433.08655 20.0 20
  433.15033 1000.0 999
  433.21799 8.0 8
  434.05655 11.0 11
  434.15134 281.0 281
  435.15121 47.0 47
  436.1694 11.0 11
  437.40103 6.0 6
  438.11981 7.0 7
  439.12701 9.0 9
  449.0535 14.0 14
  449.08945 18.0 18
  449.11075 38.0 38
  449.14441 293.0 293
  449.60617 7.0 7
  450.14795 115.0 115
  450.17694 10.0 10
  451.15161 18.0 18
  452.14783 11.0 11
  457.15781 35.0 35
  473.13458 6.0 6
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  475.13879 6.0 6
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  491.16794 8.0 8
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  492.15683 10.0 10
  531.2981 6.0 6
  541.15552 12.0 12
  541.1734 24.0 24
  559.16809 38.0 38
  559.20404 22.0 22
  560.17767 8.0 8
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  581.75085 6.0 6
  594.22241 13.0 13
  595.11688 8.0 8
  595.14771 12.0 12
  595.19501 732.0 731
  595.2146 520.0 519
//