ACCESSION: MSBNK-RIKEN-PR302587
RECORD_TITLE: Apigenin-8-C-glucoside; 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$NAME: Apigenin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-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 3.96405
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 433.1129233

PK$SPLASH: splash10-03e9-0049000000-1a011a9ebadc3ee1efc6
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  121.02602 18.0 18
  123.03213 5.0 5
  123.04214 7.0 7
  165.01935 22.0 22
  169.03345 7.0 7
  177.01768 5.0 5
  189.05228 9.0 9
  217.03566 6.0 6
  217.04906 34.0 34
  219.03256 7.0 7
  235.06493 13.0 13
  236.0743 10.0 10
  243.0256 19.0 19
  243.0368 22.0 22
  243.05829 6.0 6
  243.07359 7.0 7
  244.03694 9.0 9
  259.05188 11.0 11
  259.0636 26.0 26
  260.06128 6.0 6
  261.04211 9.0 9
  267.06973 8.0 8
  270.06052 7.0 7
  271.05521 9.0 9
  271.07605 5.0 5
  280.05612 8.0 8
  280.06662 10.0 10
  282.94952 7.0 7
  283.02332 11.0 11
  283.0607 728.0 727
  284.04956 40.0 40
  284.06833 234.0 234
  284.41763 6.0 6
  285.0437 8.0 8
  285.06201 20.0 20
  285.08148 27.0 27
  286.07425 11.0 11
  290.04956 6.0 6
  295.05377 62.0 62
  295.06808 38.0 38
  295.09103 10.0 10
  296.04886 9.0 9
  296.06308 13.0 13
  297.04639 17.0 17
  297.07498 119.0 119
  298.08292 25.0 25
  306.58063 5.0 5
  307.06168 8.0 8
  308.08002 16.0 16
  309.07272 44.0 44
  311.01797 7.0 7
  311.03741 7.0 7
  311.05533 60.0 60
  312.06659 7.0 7
  313.00131 9.0 9
  313.01474 14.0 14
  313.03647 23.0 23
  313.07056 1000.0 999
  314.07675 261.0 261
  315.07257 25.0 25
  320.07211 6.0 6
  321.0867 6.0 6
  322.07425 13.0 13
  323.05276 51.0 51
  323.08664 132.0 132
  323.09747 186.0 186
  324.06708 11.0 11
  324.09686 60.0 60
  324.11563 11.0 11
  325.07214 108.0 108
  326.07684 10.0 10
  327.08459 18.0 18
  337.07114 219.0 219
  338.00082 6.0 6
  338.05527 18.0 18
  338.07626 45.0 45
  339.08444 14.0 14
  341.0697 11.0 11
  343.05673 9.0 9
  343.08249 70.0 70
  344.09061 22.0 22
  349.06015 10.0 10
  349.07947 15.0 15
  351.07797 38.0 38
  351.09482 51.0 51
  352.09619 11.0 11
  354.10504 6.0 6
  355.06586 14.0 14
  355.08337 28.0 28
  361.06784 12.0 12
  361.08295 7.0 7
  362.10101 6.0 6
  367.07593 60.0 60
  367.095 61.0 61
  368.09711 6.0 6
  369.09521 11.0 11
  379.06366 19.0 19
  379.08615 114.0 114
  380.07364 13.0 13
  394.32205 5.0 5
  397.069 18.0 18
  397.09457 172.0 172
  398.07791 9.0 9
  398.10199 37.0 37
  415.0932 33.0 33
  415.1087 32.0 32
  416.09271 5.0 5
  416.1163 18.0 18
  417.10248 7.0 7
//