MassBank MassBank Search Contents Download

MassBank Record: PR309299

Flavone base + 3O, C-Hex, C-pen; LC-ESI-QTOF; MS2

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

ACCESSION: PR309299
RECORD_TITLE: Flavone base + 3O, C-Hex, C-pen; 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$NAME: Flavone base + 3O, C-Hex, C-pen
CH$COMPOUND_CLASS: Flavone C,C-glycosides
CH$FORMULA: C26H28O14
CH$EXACT_MASS: 564.496
CH$SMILES: O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2
CH$LINK: INCHIKEY TUIJPUWSXVFWSH-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 3.4
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 563.1403

PK$SPLASH: splash10-03di-0006390000-02a03a4d6ed87898788a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  117.03241 16.0 22
  161.02545 16.0 22
  191.02937 16.0 22
  267.09546 27.0 37
  323.06708 17.0 23
  324.05963 40.0 55
  325.07315 16.0 22
  337.06967 20.0 27
  338.07877 20.0 27
  353.0676 162.0 221
  353.08527 30.0 41
  353.10016 16.0 22
  354.06015 37.0 51
  362.08105 28.0 38
  365.0864 17.0 23
  381.08224 20.0 27
  383.07169 26.0 36
  385.8638 28.0 38
  395.08398 22.0 30
  413.09796 43.0 59
  414.08072 17.0 23
  437.08356 16.0 22
  443.08261 16.0 22
  443.09918 50.0 68
  444.09656 28.0 38
  455.08826 23.0 31
  473.10031 27.0 37
  473.12381 41.0 56
  545.11133 16.0 22
  563.14557 731.0 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze