ACCESSION: MSBNK-RIKEN-PR310956
RECORD_TITLE: Flavone base + 3O, 2MeO, O-Hex; 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$NAME: Flavone base + 3O, 2MeO, O-Hex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₃H₂₄O₁₂
CH$EXACT_MASS: 492.433
CH$SMILES: O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C=4C=C(OC)C(O)=C(OC)C=4
CH$IUPAC: InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3
CH$LINK: INCHIKEY JGXFMIJHKASCIZ-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 4.57
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 493.1346

PK$SPLASH: splash10-001i-0009100000-fca0d96ea74f64ade6e8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  112.56861 17.0 5
  180.55556 25.0 7
  226.35579 23.0 7
  243.07269 16.0 5
  256.07816 18.0 5
  270.05511 18.0 5
  270.06302 20.0 6
  271.05533 26.0 7
  273.05624 18.0 5
  286.05432 17.0 5
  287.0495 53.0 15
  299.05341 20.0 6
  314.99637 18.0 5
  315.0488 395.0 114
  315.06503 59.0 17
  315.11713 17.0 5
  315.36081 19.0 5
  316.05487 175.0 50
  317.04907 18.0 5
  317.05862 61.0 18
  331.04111 51.0 15
  331.0827 3465.0 999
  331.30798 18.0 5
  331.76535 16.0 5
  332.04367 18.0 5
  332.05856 18.0 5
  332.08179 350.0 101
  332.0939 142.0 41
  332.10822 16.0 5
  333.07083 16.0 5
  333.08588 44.0 13
  333.11206 17.0 5
  334.095 16.0 5
  387.11368 39.0 11
  397.24466 17.0 5
  493.07092 26.0 7
  493.08859 23.0 7
  493.13632 785.0 226
//