ACCESSION: MSBNK-RIKEN-PR302189
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$SPLASH: splash10-0udi-1920000000-a28f97619b4e71f89a65
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  57.0391 17.0 17
  69.03761 20.0 20
  71.04954 165.0 165
  79.05293 16.0 16
  85.02433 58.0 58
  86.02121 24.0 24
  107.05257 16.0 16
  113.20061 20.0 20
  129.05307 13.0 13
  135.03981 38.0 38
  137.05598 33.0 33
  137.06311 35.0 35
  152.98785 20.0 20
  153.01651 1000.0 999
  154.01584 49.0 49
  154.02759 22.0 22
  155.01813 16.0 16
  161.03819 21.0 21
  161.04922 65.0 65
  161.05833 272.0 272
  161.06947 34.0 34
  162.05679 24.0 24
  162.06639 54.0 54
  163.04356 52.0 52
  165.01738 54.0 54
  167.02301 22.0 22
  173.66093 17.0 17
  176.04741 24.0 24
  177.01617 18.0 18
  177.02493 24.0 24
  178.01744 15.0 15
  179.02913 16.0 16
  180.77777 24.0 24
  191.01984 33.0 33
  191.02968 28.0 28
  191.03998 29.0 29
  192.02124 14.0 14
  195.02049 83.0 83
  195.03429 207.0 207
  198.35785 21.0 21
  203.03745 50.0 50
  203.07079 21.0 21
  207.01988 16.0 16
  217.04707 19.0 19
  219.03056 19.0 19
  220.0318 18.0 18
  227.03491 16.0 16
  227.04263 24.0 24
  243.01576 20.0 20
  245.03726 51.0 51
  245.0473 39.0 39
  245.08917 28.0 28
  263.05197 13.0 13
  287.08453 114.0 114
  287.0972 100.0 100
  288.08768 26.0 26
  288.10806 14.0 14
  322.45462 13.0 13
  323.07968 31.0 31
  337.11261 13.0 13
//