ACCESSION: MSBNK-RIKEN-PR302209
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$SPLASH: splash10-0udi-1930000000-f2f7e4d9685f7e665610
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  71.04623 64.0 64
  71.05099 92.0 92
  73.02853 55.0 55
  81.03532 22.0 22
  85.02842 119.0 119
  86.03104 17.0 17
  97.02965 18.0 18
  109.03237 34.0 34
  111.01236 35.0 35
  111.04454 33.0 33
  121.021 19.0 19
  121.06367 40.0 40
  127.0331 21.0 21
  127.25779 24.0 24
  130.64542 15.0 15
  133.05618 15.0 15
  135.04066 52.0 52
  135.05093 25.0 25
  135.07722 17.0 17
  136.05141 23.0 23
  137.06062 32.0 32
  151.02542 28.0 28
  153.01891 1000.0 999
  154.01978 15.0 15
  154.20247 21.0 21
  157.64149 16.0 16
  161.04083 21.0 21
  161.06071 293.0 293
  161.07014 66.0 66
  162.05589 45.0 45
  163.03697 51.0 51
  165.01775 62.0 62
  177.01315 15.0 15
  177.0594 35.0 35
  177.09814 27.0 27
  179.02892 22.0 22
  179.04234 15.0 15
  189.01952 28.0 28
  189.05721 26.0 26
  191.01772 15.0 15
  191.03474 76.0 76
  194.01295 25.0 25
  195.0251 103.0 103
  195.03174 38.0 38
  196.02498 29.0 29
  196.03535 23.0 23
  201.05722 17.0 17
  203.02162 17.0 17
  203.03117 31.0 31
  203.03963 28.0 28
  203.9998 15.0 15
  205.01816 17.0 17
  215.95909 51.0 51
  217.05721 28.0 28
  218.76247 17.0 17
  219.01988 53.0 53
  227.03461 22.0 22
  229.04639 21.0 21
  231.02956 16.0 16
  231.04178 26.0 26
  243.02461 15.0 15
  245.05139 87.0 87
  245.06364 16.0 16
  245.0816 17.0 17
  248.5809 15.0 15
  261.01767 16.0 16
  263.0553 34.0 34
  264.04727 33.0 33
  271.07013 29.0 29
  287.05533 27.0 27
  287.07275 31.0 31
  287.0885 104.0 104
  287.10022 72.0 72
  288.09378 15.0 15
//