ACCESSION: MSBNK-RIKEN-PR302184
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$SPLASH: splash10-000i-0191000000-364f775ec122f65df73d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  69.03061 6.0 6
  70.73082 6.0 6
  71.04572 31.0 31
  71.05245 21.0 21
  85.02734 44.0 44
  85.03738 8.0 8
  109.02531 10.0 10
  129.04601 22.0 22
  129.05728 50.0 50
  135.09412 7.0 7
  147.0623 12.0 12
  153.00969 34.0 34
  153.01779 29.0 29
  153.02574 21.0 21
  154.02113 8.0 8
  154.02834 9.0 9
  161.05968 15.0 15
  165.00873 9.0 9
  165.01308 24.0 24
  165.02223 13.0 13
  177.01709 7.0 7
  179.03697 9.0 9
  181.04683 11.0 11
  195.02318 15.0 15
  195.03299 42.0 42
  196.03824 8.0 8
  203.07564 8.0 8
  208.34502 6.0 6
  215.04277 8.0 8
  217.05266 5.0 5
  219.01353 11.0 11
  219.03012 100.0 100
  220.03229 9.0 9
  225.06654 6.0 6
  237.03654 9.0 9
  237.07413 10.0 10
  245.01624 8.0 8
  245.02544 7.0 7
  245.04424 40.0 40
  246.04683 6.0 6
  246.06454 5.0 5
  247.0401 8.0 8
  257.0372 10.0 10
  259.02948 11.0 11
  261.03952 8.0 8
  263.0513 135.0 135
  264.06085 16.0 16
  265.05313 7.0 7
  267.06256 6.0 6
  279.06195 13.0 13
  280.91803 8.0 8
  281.03668 6.0 6
  281.07098 6.0 6
  281.2196 5.0 5
  282.06894 7.0 7
  285.08618 7.0 7
  287.00595 11.0 11
  287.091 1000.0 999
  288.09558 187.0 187
  289.05045 10.0 10
  289.08405 8.0 8
  289.09753 48.0 48
  297.06146 10.0 10
  299.06805 11.0 11
  299.091 42.0 42
  300.10553 10.0 10
  308.92789 6.0 6
  311.10281 13.0 13
  329.08984 9.0 9
  329.10562 6.0 6
  337.10718 6.0 6
  339.08731 10.0 10
  353.0943 14.0 14
  354.10547 11.0 11
  365.09988 7.0 7
  366.11295 7.0 7
  379.11203 10.0 10
  385.0871 5.0 5
  389.09241 5.0 5
  391.1041 6.0 6
  395.10919 8.0 8
  395.12961 5.0 5
  397.10052 6.0 6
  397.12567 57.0 57
  397.89343 6.0 6
  398.13718 7.0 7
  409.13602 12.0 12
  415.12628 14.0 14
  431.12576 8.0 8
  433.13068 8.0 8
//