ACCESSION: MSBNK-RIKEN-PR311124
RECORD_TITLE: Biflavonoid-flavone base + 3MeO and flavone base + 3MeO; 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$NAME: Biflavonoid-flavone base + 3MeO and flavone base + 3MeO
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C₄₀H₃₄O₁₀
CH$EXACT_MASS: 674.702
CH$SMILES: O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(O)C(=C3)C(C=C(C)C)C=5C(O)=CC(O)=C4C(=O)C(=COC4=5)C6=CC=C(O)C(=C6)CC=C(C)C
CH$IUPAC: InChI=1S/C40H34O10/c1-19(2)5-6-23-12-21(7-9-29(23)42)28-18-50-40-35(32(45)16-33(46)37(40)39(28)48)26(11-20(3)4)25-13-22(8-10-30(25)43)27-17-49-34-15-24(41)14-31(44)36(34)38(27)47/h5,7-18,26,41-46H,6H2,1-4H3
CH$LINK: INCHIKEY HCKWMBTVENMFOU-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 8.22
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 675.2265

PK$SPLASH: splash10-000i-0011591000-038ab24b33dbf261788b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  121.02483 37.0 32
  122.03091 17.0 15
  149.01857 22.0 19
  149.02861 19.0 17
  190.091 30.0 26
  205.07101 65.0 57
  205.08368 108.0 95
  205.10271 21.0 18
  206.0896 20.0 18
  294.08447 20.0 18
  295.07996 25.0 22
  314.04605 17.0 15
  320.54507 22.0 19
  322.11398 18.0 16
  323.10345 33.0 29
  335.08554 35.0 31
  349.09268 22.0 19
  351.13544 67.0 59
  361.10535 54.0 47
  369.07159 20.0 18
  369.09027 18.0 16
  373.08054 19.0 17
  387.08243 19.0 17
  395.0481 20.0 18
  396.02377 27.0 24
  397.08429 24.0 21
  400.05515 18.0 16
  401.0235 18.0 16
  401.05814 21.0 18
  402.06931 22.0 19
  407.1337 18.0 16
  413.06567 159.0 140
  417.05447 22.0 19
  424.12558 17.0 15
  425.05716 20.0 18
  425.14383 36.0 32
  426.07849 74.0 65
  427.06366 20.0 18
  427.08929 30.0 26
  427.10797 20.0 18
  435.15646 18.0 16
  439.12747 17.0 15
  440.11826 23.0 20
  440.13181 23.0 20
  443.08197 26.0 23
  443.13181 72.0 63
  443.1521 35.0 31
  443.16415 28.0 25
  445.16721 18.0 16
  453.13617 65.0 57
  457.65558 21.0 18
  468.11478 17.0 15
  469.06281 22.0 19
  469.11154 37.0 32
  469.13791 24.0 21
  470.13492 21.0 18
  476.13751 22.0 19
  481.09766 37.0 32
  481.12637 65.0 57
  481.14282 46.0 40
  481.19461 17.0 15
  481.21603 28.0 25
  482.12192 34.0 30
  482.14246 59.0 52
  492.2092 33.0 29
  497.15164 20.0 18
  509.17508 20.0 18
  509.21481 64.0 56
  510.19864 40.0 35
  536.02661 20.0 18
  537.1684 190.0 167
  537.20099 1138.0 999
  537.24927 21.0 18
  538.18793 180.0 158
  538.20306 386.0 339
  539.07202 23.0 20
  539.18555 20.0 18
  540.20361 19.0 17
  587.60938 26.0 23
  594.10339 18.0 16
  673.21497 18.0 16
  675.21716 342.0 300
  675.29425 27.0 24
//