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MassBank Record: PR309277

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: PR309277
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 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 4.45
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 505.09876

PK$SPLASH: splash10-06vi-0219050000-5c003787f85f81bd177a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.03486 28.0 20
  71.01348 20.0 14
  85.02905 119.0 86
  89.02291 38.0 27
  99.00848 26.0 19
  113.02326 388.0 279
  139.00505 21.0 15
  154.55489 18.0 13
  175.02289 66.0 47
  175.02942 96.0 69
  258.01175 25.0 18
  271.01932 49.0 35
  285.03995 19.0 14
  297.99829 20.0 14
  299.01636 157.0 113
  299.02942 65.0 47
  299.73059 24.0 17
  300.02615 20.0 14
  301.01755 23.0 17
  301.02802 19.0 14
  313.02246 25.0 18
  313.03876 33.0 24
  313.07327 20.0 14
  314.04047 323.0 232
  315.03705 20.0 14
  315.05005 50.0 36
  316.02914 28.0 20
  319.17987 27.0 19
  328.05334 38.0 27
  329.06778 1390.0 999
  330.05624 28.0 20
  330.07291 307.0 221
  331.0643 75.0 54
  401.12088 22.0 16
  402.07254 20.0 14
  425.08615 50.0 36
  443.07764 21.0 15
  461.10626 20.0 14
  478.4212 23.0 17
  504.09277 61.0 44
  505.06808 68.0 49
  505.0946 1250.0 898
//

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