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MassBank Record: MSBNK-RIKEN-PR309281

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

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

ACCESSION: MSBNK-RIKEN-PR309281
RECORD_TITLE: Flavone base + 3O, 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$NAME: Flavone base + 3O, O-HexA-HexA
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C27H26O17
CH$EXACT_MASS: 622.488
CH$SMILES: O=C(O)C5OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C3=CC=C(O)C=C3)C(OC4OC(C(=O)O)C(O)C(O)C4(O))C(O)C5(O)
CH$IUPAC: InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)
CH$LINK: INCHIKEY SJFTVAAHLRFBST-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 621.1094

PK$SPLASH: splash10-0udi-0329003000-444a13eba6e270f72078
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.01238 22.0 9
  71.01102 39.0 16
  72.99515 42.0 17
  85.02421 25.0 10
  85.03385 47.0 20
  89.27835 18.0 7
  91.02817 42.0 17
  99.00835 20.0 8
  113.02209 219.0 91
  131.03246 22.0 9
  132.0313 32.0 13
  149.02834 22.0 9
  157.01535 41.0 17
  159.03232 25.0 10
  163.01653 23.0 10
  170.37085 18.0 7
  175.02296 132.0 55
  176.02979 20.0 8
  193.03209 310.0 129
  193.04144 74.0 31
  194.03995 46.0 19
  207.43703 25.0 10
  209.10614 19.0 8
  235.04492 65.0 27
  235.05202 19.0 8
  268.03726 23.0 10
  269.04254 262.0 109
  269.05258 169.0 70
  270.03229 18.0 7
  270.05344 49.0 20
  275.93555 19.0 8
  289.05859 21.0 9
  289.66461 20.0 8
  310.10132 20.0 8
  311.04816 29.0 12
  350.98587 18.0 7
  351.05728 2406.0 999
  351.08569 28.0 12
  352.05841 248.0 103
  353.0643 84.0 35
  492.24973 25.0 10
  534.13135 36.0 15
  555.3725 19.0 8
  621.10687 1096.0 455
//

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