ACCESSION: MSBNK-RIKEN-PR302526
RECORD_TITLE: Apigenin-8-C-glucoside-2'-rhamnoside; 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: registered in RIKEN PlaSMA

CH$NAME: Apigenin-8-C-glucoside-2'-rhamnoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
CH$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/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-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 3.8372
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 579.1708321

PK$SPLASH: splash10-0059-0028980000-d511804e155374f6349a
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  217.05208 11.0 11
  243.03149 18.0 18
  244.03609 7.0 7
  271.05963 18.0 18
  272.05005 5.0 5
  273.0755 6.0 6
  283.05908 74.0 74
  283.07208 28.0 28
  284.0592 13.0 13
  284.07068 14.0 14
  295.04715 11.0 11
  295.05801 17.0 17
  295.06955 12.0 12
  296.07187 16.0 16
  297.07837 8.0 8
  309.07761 8.0 8
  313.05582 68.0 68
  313.07462 216.0 216
  314.061 20.0 20
  314.07965 32.0 32
  315.08865 5.0 5
  320.08377 5.0 5
  323.08493 14.0 14
  323.09558 35.0 35
  324.09586 18.0 18
  325.07336 21.0 21
  337.06744 69.0 69
  337.08624 29.0 29
  338.06409 11.0 11
  338.07932 20.0 20
  343.07834 19.0 19
  343.09409 18.0 18
  344.08502 8.0 8
  349.06958 10.0 10
  351.08499 34.0 34
  352.0936 7.0 7
  355.06619 5.0 5
  355.08301 8.0 8
  367.04654 5.0 5
  367.06339 14.0 14
  367.08514 110.0 110
  368.08209 16.0 16
  379.05637 11.0 11
  379.07639 40.0 40
  380.07339 5.0 5
  397.05518 5.0 5
  397.08804 119.0 119
  397.10165 58.0 58
  398.0874 25.0 25
  398.10858 11.0 11
  415.08835 77.0 77
  415.10794 156.0 156
  416.09427 19.0 19
  416.11465 27.0 27
  416.12891 8.0 8
  433.05615 6.0 6
  433.11499 601.0 600
  434.07758 15.0 15
  434.11703 155.0 155
  435.11002 29.0 29
  435.14188 8.0 8
  460.11368 6.0 6
  579.09137 11.0 11
  579.117 14.0 14
  579.17371 1000.0 999
  579.22217 5.0 5
//