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MassBank Record: PR310954

Flavone base + 3O, 2MeO, O-HexA; LC-ESI-QTOF; MS2

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

ACCESSION: PR310954
RECORD_TITLE: Flavone base + 3O, 2MeO, O-HexA; 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-3

CH$NAME: Flavone base + 3O, 2MeO, O-HexA
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C23H22O13
CH$EXACT_MASS: 506.416
CH$SMILES: O=C(O)C4OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C=3C=C(OC)C(O)=C(OC)C=3)C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)
CH$LINK: INCHIKEY HJWFFBNADKDQPV-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 POSITIVE
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 4.54
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 507.1133

PK$SPLASH: splash10-053r-0009040000-4e97ff36475c4bd31331
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  116.06694 19.0 5
  213.05597 19.0 5
  242.06062 25.0 6
  243.62744 17.0 4
  244.03571 18.0 4
  247.05162 18.0 4
  255.05836 18.0 4
  256.07306 22.0 5
  260.1861 17.0 4
  269.98288 20.0 5
  270.04684 60.0 15
  270.05588 50.0 12
  270.0712 18.0 4
  271.05826 20.0 5
  274.03473 17.0 4
  284.06036 50.0 12
  284.07257 58.0 14
  285.06146 20.0 5
  285.08539 21.0 5
  287.05112 20.0 5
  287.05945 39.0 10
  312.03629 19.0 5
  315.02933 17.0 4
  315.05194 259.0 63
  315.08704 19.0 5
  316.03607 17.0 4
  316.05453 100.0 25
  316.06427 68.0 17
  317.05627 21.0 5
  330.06992 23.0 6
  331.02292 20.0 5
  331.0372 23.0 6
  331.08145 4075.0 999
  331.87622 17.0 4
  332.04419 17.0 4
  332.0874 535.0 131
  333.06702 37.0 9
  333.09079 140.0 34
  383.81445 19.0 5
  402.09973 17.0 4
  407.89001 22.0 5
  507.0762 23.0 6
  507.1124 2421.0 594
//

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