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MassBank Record: PR310976

Flavone base + 2O, 1MeO, C-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR310976
RECORD_TITLE: Flavone base + 2O, 1MeO, C-Hex; 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$NAME: Flavone base + 2O, 1MeO, C-Hex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C22H22O10
CH$EXACT_MASS: 446.408
CH$SMILES: O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3
CH$LINK: INCHIKEY ABRULANJVVJLFI-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 4.08
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 447.1294

PK$SPLASH: splash10-000b-0096200000-81c4f6bcf2245a48e335
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  50.69746 20.0 31
  188.77139 27.0 41
  201.05566 29.0 45
  211.07211 59.0 91
  218.63411 18.0 28
  225.10231 32.0 49
  229.0453 16.0 25
  257.04071 22.0 34
  258.04388 20.0 31
  258.0556 16.0 25
  267.05884 50.0 77
  267.07645 49.0 75
  269.0578 16.0 25
  282.04987 20.0 31
  285.07443 42.0 64
  286.04749 16.0 25
  286.05853 18.0 28
  287.02756 19.0 29
  287.05682 651.0 999
  288.05585 70.0 107
  288.07095 44.0 68
  288.16568 19.0 29
  289.06619 17.0 26
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  297.03476 18.0 28
  297.04614 21.0 32
  297.0647 212.0 325
  297.0752 234.0 359
  297.08615 204.0 313
  298.04962 81.0 124
  298.07098 38.0 58
  298.09085 43.0 66
  299.11639 16.0 25
  306.11148 22.0 34
  309.0737 76.0 117
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  319.11792 39.0 60
  320.10944 21.0 32
  322.0676 17.0 26
  322.08337 40.0 61
  322.96448 22.0 34
  323.07666 56.0 86
  323.09622 36.0 55
  324.0939 30.0 46
  327.01477 24.0 37
  327.07761 16.0 25
  327.09601 56.0 86
  328.01071 16.0 25
  328.09329 51.0 78
  335.09433 38.0 58
  337.11063 41.0 63
  346.06812 22.0 34
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  351.07001 21.0 32
  351.09192 217.0 333
  352.06686 16.0 25
  360.05969 18.0 28
  363.07935 49.0 75
  363.10486 60.0 92
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  369.06573 19.0 29
  375.07562 80.0 123
  375.09369 97.0 149
  376.07666 16.0 25
  376.10471 17.0 26
  377.09744 20.0 31
  381.10458 84.0 129
  382.1207 17.0 26
  393.08224 57.0 87
  393.09641 49.0 75
  393.11557 16.0 25
  394.08975 17.0 26
  394.10834 30.0 46
  403.06955 16.0 25
  411.10199 88.0 135
  412.10461 67.0 103
  412.91074 19.0 29
  413.09369 19.0 29
  429.09592 16.0 25
  429.11896 89.0 137
  430.1145 24.0 37
  430.13065 26.0 40
  431.12061 20.0 31
  447.12839 212.0 325
//

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