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MassBank Record: MSBNK-RIKEN-PR305794

isosakuranetin-7-O-rutinoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR305794
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$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1
CH$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
CH$LINK: INCHIKEY RMCRQBAILCLJGU-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.356184
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 639.19305865183

PK$SPLASH: splash10-000i-0290000000-1b0b1d067134802610ce
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  73.21223 13.0 13
  91.19654 15.0 15
  107.01261 41.0 41
  108.01888 12.0 12
  119.05302 20.0 20
  120.02395 22.0 22
  136.01314 15.0 15
  149.0211 13.0 13
  150.9982 65.0 65
  159.03961 15.0 15
  163.0062 29.0 29
  164.00797 232.0 232
  174.53596 11.0 11
  175.00444 13.0 13
  176.08168 12.0 12
  182.07469 36.0 36
  186.02786 14.0 14
  188.03424 11.0 11
  201.0081 11.0 11
  201.05173 19.0 19
  217.07703 13.0 13
  217.08939 13.0 13
  226.05605 13.0 13
  228.04591 13.0 13
  229.07393 12.0 12
  239.06883 22.0 22
  241.05067 19.0 19
  241.08682 72.0 72
  243.06479 71.0 71
  244.06578 50.0 50
  244.07773 22.0 22
  244.51291 16.0 16
  267.07272 13.0 13
  269.08542 19.0 19
  270.05707 106.0 106
  271.04929 19.0 19
  272.05347 13.0 13
  281.08331 12.0 12
  283.05478 30.0 30
  284.05872 13.0 13
  285.0755 1000.0 999
  286.05792 10.0 10
  286.07425 222.0 222
  286.09286 53.0 53
  287.08337 50.0 50
  299.08655 36.0 36
  300.10495 11.0 11
  309.06729 28.0 28
  336.06281 13.0 13
//

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