ACCESSION: MSBNK-RIKEN-PR302159
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$SPLASH: splash10-000t-0010940000-3bf4e8a432f00073e504
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  75.26896 13.0 13
  85.02824 7.0 7
  129.05006 25.0 25
  129.05835 21.0 21
  226.07451 8.0 8
  255.08894 7.0 7
  269.04977 16.0 16
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  281.06036 29.0 29
  281.07565 27.0 27
  283.06668 8.0 8
  287.09103 340.0 340
  288.08688 17.0 17
  288.09836 56.0 56
  288.96414 8.0 8
  289.08649 11.0 11
  300.09921 8.0 8
  307.11847 7.0 7
  329.10397 61.0 61
  331.09665 8.0 8
  332.11163 7.0 7
  334.05103 11.0 11
  351.77277 8.0 8
  353.07755 8.0 8
  355.10883 19.0 19
  379.10828 7.0 7
  395.1062 10.0 10
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  397.12228 22.0 22
  398.13815 41.0 41
  399.13455 8.0 8
  407.10117 23.0 23
  415.12909 122.0 122
  415.14441 113.0 113
  416.13217 53.0 53
  416.15051 7.0 7
  419.12411 9.0 9
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  431.14297 44.0 44
  432.12964 17.0 17
  432.26978 8.0 8
  433.03815 8.0 8
  433.11234 46.0 46
  433.1481 900.0 899
  434.08463 8.0 8
  434.11618 8.0 8
  434.14932 242.0 242
  434.20786 7.0 7
  434.26697 10.0 10
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  435.15036 39.0 39
  436.15744 13.0 13
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  444.7641 9.0 9
  449.14169 467.0 467
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  541.16107 22.0 22
  541.18634 11.0 11
  559.19281 40.0 40
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  595.151 18.0 18
  595.20453 1000.0 999
  595.31586 8.0 8
//