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MassBank Record: PR309288

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: PR309288
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 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 4.09
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 445.1148

PK$SPLASH: splash10-0002-0050900000-daaf77c44e57cdf758e9
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  163.04906 16.0 16
  164.00769 16.0 16
  175.00462 16.0 16
  183.76137 24.0 24
  185.67175 22.0 22
  217.00946 16.0 16
  217.05157 16.0 16
  231.01888 16.0 16
  231.02974 20.0 20
  254.058 16.0 16
  261.03583 18.0 18
  281.04819 16.0 16
  281.07202 22.0 22
  282.04807 39.0 39
  283.04477 20.0 20
  285.04584 16.0 16
  295.03104 25.0 25
  295.0578 28.0 28
  296.05063 16.0 16
  297.03128 66.0 67
  297.04153 231.0 233
  298.03488 29.0 29
  298.05347 18.0 18
  299.04456 18.0 18
  325.03622 21.0 21
  325.07678 17.0 17
  325.091 36.0 36
  327.02615 17.0 17
  339.07056 16.0 16
  445.11514 990.0 999
//

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