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MassBank Record: PR309282

Flavone base + 3O, 1MeO, O-HexA-HexA; LC-ESI-QTOF; MS2

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

ACCESSION: PR309282
RECORD_TITLE: Flavone base + 3O, 1MeO, O-HexA-HexA; 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: Annotation level-3

CH$NAME: Flavone base + 3O, 1MeO, O-HexA-HexA
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C28H28O18
CH$EXACT_MASS: 652.514
CH$SMILES: O=C(O)C5OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C3=CC=C(O)C(OC)=C3)C(OC4OC(C(=O)O)C(O)C(O)C4(O))C(O)C5(O)
CH$IUPAC: InChI=1S/C28H28O18/c1-41-14-4-8(2-3-10(14)29)13-7-12(31)16-11(30)5-9(6-15(16)43-13)42-28-24(20(35)19(34)23(45-28)26(39)40)46-27-21(36)17(32)18(33)22(44-27)25(37)38/h2-7,17-24,27-30,32-36H,1H3,(H,37,38)(H,39,40)
CH$LINK: INCHIKEY MEUYKMSNZLTEBE-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 4.05
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 651.1224

PK$SPLASH: splash10-0udi-0905007000-7af35282c2171e462874
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.98783 20.0 112
  113.01853 54.0 303
  113.02765 20.0 112
  117.01464 30.0 168
  157.01442 18.0 101
  193.0329 53.0 297
  193.04025 17.0 95
  198.97125 32.0 180
  299.05551 20.0 112
  351.0462 87.0 488
  351.06265 41.0 230
  352.0701 19.0 107
  651.11377 178.0 999
//

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