ACCESSION: MSBNK-RIKEN-PR308796
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: Annotation level-1

CH$NAME: Eriodictyol-7-O-rutinoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.538
CH$SMILES: CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC(O)=C(O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY OMQADRGFMLGFJF-UHFFFAOYSA-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 NEGATIVE
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 3.92
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 595.16684

PK$SPLASH: splash10-000i-0590030000-a50647ed437628ceae17
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  51.67529 23.0 2
  70.7705 29.0 3
  100.44233 19.0 2
  103.09336 34.0 3
  107.01434 120.0 11
  114.27318 20.0 2
  119.00162 18.0 2
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  126.02895 20.0 2
  133.03169 18.0 2
  135.04378 920.0 85
  136.00455 35.0 3
  136.04593 91.0 8
  148.04488 24.0 2
  149.01945 38.0 4
  151.00125 5055.0 467
  151.04303 30.0 3
  151.9995 73.0 7
  152.00845 190.0 18
  152.39731 18.0 2
  153.00438 122.0 11
  153.00996 63.0 6
  154.10063 21.0 2
  161.02147 20.0 2
  161.03059 25.0 2
  163.00076 27.0 2
  165.02087 22.0 2
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  176.00554 24.0 2
  177.01624 21.0 2
  178.01892 30.0 3
  193.0134 71.0 7
  200.29202 19.0 2
  205.01183 27.0 2
  206.01672 24.0 2
  216.99414 33.0 3
  217.01344 59.0 5
  223.04359 33.0 3
  240.04361 26.0 2
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  256.04559 24.0 2
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  269.03131 20.0 2
  269.05331 83.0 8
  284.02408 26.0 2
  285.03519 204.0 19
  285.04971 196.0 18
  286.03781 38.0 4
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  287.05383 10822.0 999
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  288.05829 1631.0 151
  289.05063 95.0 9
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  373.05408 26.0 2
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  459.09781 114.0 11
  459.1178 97.0 9
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//