ACCESSION: MSBNK-RIKEN-PR302169
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$SPLASH: splash10-0udi-1930000000-3025e86985c290b9c77e
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  57.033 37.0 37
  57.03764 36.0 36
  57.41999 21.0 21
  58.92283 26.0 26
  68.02601 23.0 23
  68.99686 25.0 25
  71.05058 194.0 194
  71.34799 20.0 20
  85.0247 57.0 57
  87.03427 22.0 22
  107.04819 27.0 27
  111.00938 22.0 22
  121.06364 62.0 62
  121.07079 24.0 24
  123.04622 36.0 36
  127.04046 36.0 36
  133.05988 47.0 47
  133.06685 70.0 70
  135.04395 21.0 21
  135.08449 19.0 19
  149.01932 26.0 26
  153.0183 1000.0 999
  153.34785 19.0 19
  154.01797 96.0 96
  154.02501 64.0 64
  161.0596 527.0 526
  162.06297 23.0 23
  163.04399 36.0 36
  165.01083 59.0 59
  165.02318 68.0 68
  166.02841 48.0 48
  171.07277 27.0 27
  177.02786 61.0 61
  177.05234 25.0 25
  179.03185 39.0 39
  183.08096 38.0 38
  189.0099 24.0 24
  191.00664 24.0 24
  191.03098 76.0 76
  191.03987 58.0 58
  192.03328 52.0 52
  194.98471 33.0 33
  195.0179 25.0 25
  195.02747 88.0 88
  196.02438 25.0 25
  196.03392 22.0 22
  203.0321 147.0 147
  205.06026 30.0 30
  207.02763 36.0 36
  212.04065 36.0 36
  217.0602 27.0 27
  219.01903 107.0 107
  219.03137 25.0 25
  231.03299 45.0 45
  245.04518 23.0 23
  245.05334 22.0 22
  257.04919 23.0 23
  263.05524 19.0 19
  266.0206 54.0 54
  267.11026 22.0 22
  268.15024 33.0 33
  273.04739 20.0 20
  286.0748 23.0 23
  287.08167 61.0 61
  287.09637 140.0 140
  288.04587 20.0 20
  288.10043 96.0 96
  313.08469 23.0 23
//