This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. Matomo enables us to evaluate the use of our website in compliance with GDPR (Directive 95/46/EC). Data Privacy Policy
This banner can be opend with the 'Data Privacy'-button. Your consent to the use of Matomo can be revoked any time. To make that choice, please un-check below.

MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR307031

NP-000062(6); LC-ESI-QTOF; MS2

Mass Spectrum
100.0200.0300.0400.0500.0600.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR307031
RECORD_TITLE: NP-000062(6); 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$NAME: NP-000062(6)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C26H28O14
CH$EXACT_MASS: 564.496
CH$SMILES: OCC1OC(C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)26(40-12)16-20(34)15(25-22(36)18(32)13(7-28)39-25)19(33)14-10(30)5-11(38-24(14)16)8-1-3-9(29)4-2-8/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2
CH$LINK: INCHIKEY DRLZZQRQMWQRLZ-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 3.638367
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 563.14062914783

PK$SPLASH: splash10-0ue9-0009300000-ff5bad715e00c8fa3540
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  117.03657 6.0 6
  137.48235 6.0 6
  161.02132 10.0 10
  179.03499 8.0 8
  180.043 5.0 5
  191.03683 9.0 9
  203.04369 13.0 13
  205.04599 7.0 7
  221.05063 10.0 10
  245.04056 15.0 15
  283.05374 17.0 17
  295.04956 9.0 9
  296.06903 34.0 34
  297.0752 106.0 106
  298.06796 6.0 6
  298.08658 14.0 14
  307.06699 8.0 8
  311.04556 14.0 14
  311.05484 35.0 35
  321.03784 6.0 6
  323.05164 19.0 19
  324.05984 36.0 36
  324.07724 11.0 11
  325.06915 107.0 107
  326.07028 16.0 16
  327.0795 9.0 9
  335.06284 24.0 24
  337.06601 25.0 25
  339.04956 11.0 11
  339.08194 9.0 9
  341.07678 8.0 8
  351.04938 8.0 8
  352.05179 7.0 7
  352.75586 5.0 5
  353.06686 1000.0 999
  354.06766 247.0 247
  355.07169 29.0 29
  355.08633 28.0 28
  357.08444 7.0 7
  365.04889 14.0 14
  365.06967 110.0 110
  367.06143 8.0 8
  368.08267 11.0 11
  381.07684 15.0 15
  383.07455 663.0 662
  384.07773 71.0 71
  384.09192 53.0 53
  385.07321 6.0 6
  389.08331 8.0 8
  395.07343 65.0 65
  396.07892 18.0 18
  397.09583 16.0 16
  398.08856 10.0 10
  401.10342 8.0 8
  407.06561 13.0 13
  409.08102 12.0 12
  409.10132 7.0 7
  413.08493 68.0 68
  414.08243 12.0 12
  415.43155 6.0 6
  419.07959 14.0 14
  425.08331 31.0 31
  425.10016 10.0 10
  426.08859 7.0 7
  441.07071 12.0 12
  441.10782 5.0 5
  443.09476 385.0 385
  444.10007 84.0 84
  445.10239 33.0 33
  455.09335 26.0 26
  455.1105 16.0 16
  456.10648 14.0 14
  457.10989 6.0 6
  473.1113 227.0 227
  473.14215 9.0 9
  474.108 68.0 68
  475.11435 6.0 6
  475.12961 6.0 6
  485.1235 6.0 6
  486.12128 10.0 10
  503.11032 11.0 11
  515.11713 11.0 11
  515.76758 5.0 5
  545.14447 24.0 24
  563.12256 32.0 32
  563.14307 126.0 126
//

Imprint Feedback
system version 2.2.8

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo