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MassBank Record: MSBNK-RIKEN-PR306137

Eriodictyol-7-O-neohesperidoside; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR306137
RECORD_TITLE: Eriodictyol-7-O-neohesperidoside; 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$NAME: Eriodictyol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H32O15
CH$EXACT_MASS: 596.538
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3
CH$LINK: INCHIKEY OBKKEZLIABHSGY-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 4.035367
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 595.16684384783

PK$SPLASH: splash10-0udr-0920200000-da9c5f150be325e17550
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  107.01262 6.0 6
  109.02638 11.0 11
  109.03336 8.0 8
  125.02353 16.0 16
  135.04294 296.0 296
  136.04768 32.0 32
  149.02336 12.0 12
  151.00208 1000.0 999
  152.00102 34.0 34
  152.00793 55.0 55
  153.007 9.0 9
  161.02254 24.0 24
  162.02879 8.0 8
  164.00294 5.0 5
  164.0145 10.0 10
  165.01472 15.0 15
  169.0116 9.0 9
  175.00113 35.0 35
  176.00363 8.0 8
  177.0186 26.0 26
  193.01303 86.0 86
  194.01065 10.0 10
  201.01784 6.0 6
  205.01591 32.0 32
  217.00266 8.0 8
  218.0179 5.0 5
  229.00427 7.0 7
  235.02196 174.0 174
  236.03015 16.0 16
  253.02863 5.0 5
  258.05292 5.0 5
  269.04041 11.0 11
  269.05096 11.0 11
  271.04868 5.0 5
  277.02875 9.0 9
  279.05148 7.0 7
  284.02661 6.0 6
  285.04245 21.0 21
  286.04099 18.0 18
  287.05444 138.0 138
  288.0517 20.0 20
  288.06247 9.0 9
  289.05869 10.0 10
  295.0434 15.0 15
  329.05978 5.0 5
  339.07114 80.0 80
  340.08014 8.0 8
  341.07864 6.0 6
  357.08154 30.0 30
  441.09009 6.0 6
  441.10736 7.0 7
  459.1152 334.0 334
  459.14862 6.0 6
  460.11664 66.0 66
  461.12714 11.0 11
  595.16669 63.0 63
//

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