ACCESSION: MSBNK-RIKEN-PR302179
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$SPLASH: splash10-000t-0021950000-04e224c9dfb923362074
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  129.05096 14.0 14
  129.05675 17.0 17
  147.07211 29.0 29
  246.79407 14.0 14
  255.08612 25.0 25
  257.08865 8.0 8
  264.06851 7.0 7
  273.07672 11.0 11
  281.06448 49.0 49
  281.07962 7.0 7
  287.07938 117.0 117
  287.09326 329.0 329
  288.07281 29.0 29
  288.09698 28.0 28
  288.11105 9.0 9
  289.09778 18.0 18
  289.10544 6.0 6
  289.84335 10.0 10
  290.43704 20.0 20
  299.0845 8.0 8
  309.11371 7.0 7
  329.09363 58.0 58
  329.10794 46.0 46
  329.8197 6.0 6
  330.09735 22.0 22
  330.11716 15.0 15
  340.83841 8.0 8
  368.55551 9.0 9
  396.9679 13.0 13
  397.12207 84.0 84
  397.14056 26.0 26
  398.13016 7.0 7
  400.83124 12.0 12
  413.10031 8.0 8
  414.99637 12.0 12
  415.09439 11.0 11
  415.13953 91.0 91
  415.16656 15.0 15
  416.10782 26.0 26
  416.14978 39.0 39
  417.14304 9.0 9
  431.07648 11.0 11
  431.12274 117.0 117
  431.16705 10.0 10
  431.38464 7.0 7
  432.1174 8.0 8
  432.15344 20.0 20
  433.03992 9.0 9
  433.10236 16.0 16
  433.14719 830.0 829
  433.198 8.0 8
  433.99054 7.0 7
  434.15558 216.0 216
  435.13379 23.0 23
  435.15875 14.0 14
  436.15793 20.0 20
  443.11981 7.0 7
  449.08185 6.0 6
  449.14508 390.0 390
  450.04398 7.0 7
  450.07834 7.0 7
  450.12601 20.0 20
  450.15195 104.0 104
  451.11847 8.0 8
  451.14581 15.0 15
  455.15417 8.0 8
  457.13974 25.0 25
  473.10031 6.0 6
  473.14069 12.0 12
  473.15942 11.0 11
  474.15195 20.0 20
  475.1084 7.0 7
  475.15045 14.0 14
  475.16751 31.0 31
  498.14771 7.0 7
  511.09177 7.0 7
  511.15497 10.0 10
  523.05243 6.0 6
  523.15082 6.0 6
  541.17523 15.0 15
  543.04175 7.0 7
  546.05292 10.0 10
  558.98816 7.0 7
  559.17224 49.0 49
  560.17438 25.0 25
  561.18127 17.0 17
  577.18469 52.0 52
  577.20441 37.0 37
  593.65698 6.0 6
  595.11218 8.0 8
  595.16437 79.0 79
  595.20099 1000.0 999
  595.26337 15.0 15
  595.35321 6.0 6
//