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MassBank Record: PR309440

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

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

ACCESSION: PR309440
RECORD_TITLE: Diosmetin-7-O-rutinoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Diosmetin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C28H32O15
CH$EXACT_MASS: 608.549
CH$SMILES: COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-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 4.41
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 607.16684

PK$SPLASH: splash10-0002-0091002000-3cc0b329f11e8bce0b88
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  154.82448 29.0 3
  154.98378 23.0 2
  198.07175 35.0 4
  202.55618 22.0 2
  210.30081 25.0 3
  255.4346 19.0 2
  256.04715 23.0 2
  279.09857 20.0 2
  283.05255 20.0 2
  284.03076 3213.0 327
  284.71832 29.0 3
  285.03262 396.0 40
  286.04221 49.0 5
  287.03766 18.0 2
  287.60831 60.0 6
  291.61288 32.0 3
  299.05582 9826.0 999
  299.1261 18.0 2
  299.94937 19.0 2
  300.05746 1560.0 159
  301.05685 206.0 21
  301.07089 124.0 13
  303.05902 27.0 3
  308.95926 30.0 3
  323.61359 74.0 8
  326.02881 18.0 2
  327.05292 28.0 3
  341.07904 18.0 2
  366.75937 25.0 3
  402.73636 19.0 2
  607.07117 27.0 3
  607.16833 4311.0 438
//

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