ACCESSION: MSBNK-RIKEN-PR302514
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$SPLASH: splash10-02ai-0019600000-cb1f26ca5786edd6d87f
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  86.03255 9.0 9
  129.04912 6.0 6
  129.05534 16.0 16
  130.05859 5.0 5
  217.04689 14.0 14
  243.02415 18.0 18
  259.05032 8.0 8
  259.06271 13.0 13
  271.03149 6.0 6
  271.05035 27.0 27
  271.06567 49.0 49
  272.05432 6.0 6
  272.06979 9.0 9
  283.05798 281.0 281
  284.06152 61.0 61
  285.06198 9.0 9
  294.97705 6.0 6
  295.05777 63.0 63
  295.06769 39.0 39
  295.56088 6.0 6
  296.05554 20.0 20
  299.04321 8.0 8
  307.06494 17.0 17
  311.04538 7.0 7
  311.06113 21.0 21
  312.06198 6.0 6
  313.02365 22.0 22
  313.06805 747.0 746
  314.039 10.0 10
  314.07266 184.0 184
  314.09369 11.0 11
  315.07809 30.0 30
  323.06265 8.0 8
  323.09018 57.0 57
  324.05673 7.0 7
  324.06839 9.0 9
  325.01611 5.0 5
  325.06732 10.0 10
  325.08563 6.0 6
  327.08035 5.0 5
  337.03369 18.0 18
  337.06055 89.0 89
  337.07486 100.0 100
  337.09598 12.0 12
  338.04727 10.0 10
  338.06995 40.0 40
  343.07748 88.0 88
  344.08633 13.0 13
  349.06601 6.0 6
  351.06653 12.0 12
  351.08755 103.0 103
  352.09616 30.0 30
  352.10947 6.0 6
  352.16522 9.0 9
  355.07498 7.0 7
  355.09198 24.0 24
  361.06784 12.0 12
  362.07022 13.0 13
  366.98264 6.0 6
  367.04761 11.0 11
  367.08005 350.0 350
  368.06403 17.0 17
  368.08652 58.0 58
  369.06271 6.0 6
  369.08469 18.0 18
  369.10089 9.0 9
  379.0423 5.0 5
  379.08264 195.0 195
  380.08218 35.0 35
  380.09167 16.0 16
  381.08832 15.0 15
  397.03439 8.0 8
  397.06192 32.0 32
  397.09006 580.0 579
  398.02847 8.0 8
  398.09613 147.0 147
  399.07462 6.0 6
  399.09595 8.0 8
  400.09366 6.0 6
  400.10626 8.0 8
  415.00403 11.0 11
  415.03476 16.0 16
  415.10156 759.0 758
  416.0376 11.0 11
  416.05621 14.0 14
  416.10626 234.0 234
  417.04083 7.0 7
  417.10535 39.0 39
  417.12561 17.0 17
  418.09753 13.0 13
  432.97217 7.0 7
  432.99173 6.0 6
  433.04099 5.0 5
  433.05893 8.0 8
  433.11316 1000.0 999
  434.11838 255.0 255
  435.09445 12.0 12
  435.11685 33.0 33
  435.1391 10.0 10
  474.09039 5.0 5
  579.14148 9.0 9
  579.18195 7.0 7
//