ACCESSION: MSBNK-RIKEN-PR302479
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$SPLASH: splash10-0059-0028890000-772238f0bcdfafc777c4
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  121.02425 8.0 8
  243.02654 9.0 9
  271.05911 19.0 19
  283.04074 17.0 17
  283.06201 116.0 116
  284.06091 22.0 22
  284.07022 18.0 18
  295.05783 42.0 42
  296.07458 6.0 6
  297.07986 11.0 11
  309.07236 14.0 14
  311.05078 10.0 10
  313.00278 8.0 8
  313.02612 5.0 5
  313.07367 260.0 260
  314.0686 42.0 42
  314.08621 31.0 31
  315.07758 12.0 12
  323.04672 5.0 5
  323.06366 6.0 6
  323.08163 13.0 13
  323.09607 22.0 22
  324.09979 9.0 9
  325.06882 16.0 16
  337.06256 29.0 29
  337.07455 53.0 53
  338.06705 13.0 13
  338.0827 9.0 9
  343.06802 7.0 7
  343.08423 11.0 11
  351.08954 38.0 38
  352.08954 13.0 13
  353.09799 6.0 6
  367.07376 29.0 29
  367.08759 33.0 33
  368.07861 5.0 5
  368.09726 12.0 12
  379.05438 9.0 9
  379.0806 60.0 60
  380.08978 15.0 15
  381.09082 6.0 6
  397.08832 116.0 116
  398.07224 6.0 6
  398.09048 16.0 16
  398.10089 29.0 29
  399.09677 6.0 6
  415.10425 145.0 145
  416.10416 59.0 59
  433.04834 5.0 5
  433.07068 20.0 20
  433.11246 560.0 559
  434.11749 118.0 118
  435.12228 24.0 24
  579.12164 32.0 32
  579.17255 1000.0 999
//