ACCESSION: MSBNK-RIKEN-PR302527
RECORD_TITLE: Eriodictyol-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$NAME: Eriodictyol-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.538
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY OMQADRGFMLGFJF-MNPJBKLOSA-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 3.916283
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 597.1813968

PK$SPLASH: splash10-000i-0192510000-8951a0d5b1453cb58768
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  85.02288 94.0 94
  86.80968 14.0 14
  111.04346 15.0 15
  129.05159 13.0 13
  129.06314 27.0 27
  147.05698 14.0 14
  147.069 18.0 18
  152.95863 21.0 21
  153.01707 48.0 48
  153.02231 19.0 19
  154.02608 14.0 14
  163.04028 38.0 38
  165.02208 24.0 24
  173.909 16.0 16
  179.04527 19.0 19
  191.02513 15.0 15
  195.02917 66.0 66
  205.02167 21.0 21
  213.0753 16.0 16
  219.03644 13.0 13
  231.02823 13.0 13
  245.02502 27.0 27
  245.03893 19.0 19
  246.04802 20.0 20
  263.03061 17.0 17
  263.04022 34.0 34
  265.05716 18.0 18
  279.45831 13.0 13
  281.03577 17.0 17
  281.048 19.0 19
  281.06021 16.0 16
  281.08493 19.0 19
  285.04352 27.0 27
  287.04617 33.0 33
  287.05966 72.0 72
  287.06937 36.0 36
  288.0535 17.0 17
  289.06949 1000.0 999
  290.03299 27.0 27
  290.05826 20.0 20
  290.07672 63.0 63
  291.06601 17.0 17
  291.08969 15.0 15
  296.14944 15.0 15
  297.05069 17.0 17
  298.41418 16.0 16
  313.06818 27.0 27
  313.08731 33.0 33
  331.07278 69.0 69
  331.09058 33.0 33
  331.17142 23.0 23
  332.08395 42.0 42
  355.07657 17.0 17
  355.08478 50.0 50
  356.09595 13.0 13
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  375.21689 13.0 13
  397.34869 15.0 15
  399.05405 13.0 13
  399.08746 33.0 33
  399.10016 16.0 16
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  399.13525 18.0 18
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  402.46332 13.0 13
  403.23453 16.0 16
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  416.08469 30.0 30
  417.05893 19.0 19
  417.09393 13.0 13
  417.12576 99.0 99
  417.13687 31.0 31
  418.08481 20.0 20
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  418.1235 15.0 15
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  428.11353 15.0 15
  433.10721 22.0 22
  434.10434 17.0 17
  435.09558 18.0 18
  435.12628 138.0 138
  435.14932 50.0 50
  436.11829 32.0 32
  436.13458 13.0 13
  437.16586 23.0 23
  449.12595 44.0 44
  451.10306 100.0 100
  451.12875 84.0 84
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  452.1391 49.0 49
  465.10342 13.0 13
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  595.05646 19.0 19
  595.18683 24.0 24
  596.16095 22.0 22
  596.18445 64.0 64
  597.16595 75.0 75
  597.19385 88.0 88
  597.22015 19.0 19
//