ACCESSION: MSBNK-RIKEN-PR309292
RECORD_TITLE: Flavone base + 3O, C-Hex-dHex; 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$NAME: Flavone base + 3O, C-Hex-dHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C4OC(CO)C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)))C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-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 4.57
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 577.1559

PK$SPLASH: splash10-004i-0023290000-c398223fb0900506abc1
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  270.32166 16.0 11
  275.1369 30.0 20
  285.07004 20.0 13
  287.05286 18.0 12
  297.03564 20.0 13
  297.05048 27.0 18
  298.04514 255.0 172
  298.05927 57.0 38
  299.05008 21.0 14
  299.06201 69.0 46
  309.03195 35.0 24
  309.04453 19.0 13
  310.02673 20.0 13
  311.06161 42.0 28
  321.03122 16.0 11
  327.03644 48.0 32
  327.05914 138.0 93
  328.05484 18.0 12
  329.04919 23.0 15
  331.92496 18.0 12
  337.04004 42.0 28
  337.06735 16.0 11
  338.04675 55.0 37
  339.04132 17.0 11
  340.05652 20.0 13
  341.06577 17.0 11
  350.03683 16.0 11
  352.04282 21.0 14
  353.0672 37.0 25
  357.05716 40.0 27
  357.0751 50.0 34
  370.06396 17.0 11
  384.0607 16.0 11
  385.0647 17.0 11
  413.07303 33.0 22
  413.0835 61.0 41
  413.09845 48.0 32
  413.24161 16.0 11
  430.0936 20.0 13
  432.09012 16.0 11
  473.09576 32.0 22
  473.11414 93.0 63
  473.18314 29.0 20
  474.06216 33.0 22
  474.1041 73.0 49
  474.12729 54.0 36
  475.12067 16.0 11
  475.85327 17.0 11
  479.0668 17.0 11
  495.10635 17.0 11
  504.11362 18.0 12
  531.12646 16.0 11
  575.12183 17.0 11
  575.17578 19.0 13
  576.13788 117.0 79
  576.16357 38.0 26
  577.15594 1485.0 999
  577.20221 28.0 19
//