ACCESSION: MSBNK-RIKEN-PR302809
RECORD_TITLE: Apigenin-6-C-glucoside-7-O-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$NAME: Apigenin-6-C-glucoside-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OC[C@H]1O[C@@H](OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
CH$LINK: INCHIKEY HGUVPEBGCAVWID-KETMJRJWSA-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 3.524367
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 595.1657467

PK$SPLASH: splash10-03yr-0029000000-7842569434ddbbc885ca
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  59.13062 7.0 7
  127.03227 6.0 6
  193.75795 11.0 11
  203.87477 5.0 5
  206.44 11.0 11
  222.05196 6.0 6
  222.63873 10.0 10
  237.91487 6.0 6
  257.29004 5.0 5
  262.19476 7.0 7
  271.05762 75.0 75
  271.07407 9.0 9
  272.04724 5.0 5
  272.06656 5.0 5
  276.78342 9.0 9
  280.43634 9.0 9
  280.69275 6.0 6
  281.08084 9.0 9
  282.98102 8.0 8
  283.01477 10.0 10
  283.06024 1000.0 999
  284.05496 70.0 70
  284.07007 59.0 59
  285.06842 11.0 11
  295.05127 5.0 5
  295.06787 29.0 29
  296.05817 9.0 9
  297.04852 7.0 7
  297.07083 9.0 9
  298.50662 6.0 6
  302.18332 5.0 5
  309.00455 14.0 14
  309.0466 6.0 6
  309.08707 15.0 15
  309.53058 8.0 8
  310.04868 8.0 8
  310.08496 17.0 17
  311.06549 20.0 20
  311.08127 7.0 7
  311.9682 7.0 7
  313.00891 5.0 5
  313.02075 13.0 13
  313.07123 832.0 831
  313.27457 6.0 6
  314.05627 41.0 41
  314.07404 146.0 146
  314.10446 8.0 8
  314.96448 8.0 8
  315.07431 15.0 15
  316.08722 6.0 6
  318.88889 6.0 6
  323.06967 13.0 13
  323.08353 23.0 23
  323.09686 49.0 49
  324.08813 15.0 15
  325.0668 7.0 7
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  333.07855 18.0 18
  336.03922 5.0 5
  337.02457 26.0 26
  337.06894 659.0 658
  338.06213 46.0 46
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  339.06067 6.0 6
  339.07849 21.0 21
  349.02472 8.0 8
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  350.07077 9.0 9
  350.08032 23.0 23
  351.09448 33.0 33
  352.08228 10.0 10
  352.0939 29.0 29
  356.09229 8.0 8
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  361.07352 141.0 141
  362.04495 10.0 10
  362.07794 32.0 32
  367.08127 388.0 388
  367.11307 22.0 22
  368.06021 10.0 10
  368.08643 69.0 69
  368.09674 27.0 27
  369.08978 6.0 6
  379.01703 6.0 6
  379.04526 14.0 14
  379.07901 437.0 437
  379.10706 27.0 27
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  397.04468 13.0 13
  397.06924 43.0 43
  397.09048 225.0 225
  398.08624 54.0 54
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  399.1145 7.0 7
  415.07874 24.0 24
  415.10446 197.0 197
  416.09683 13.0 13
  416.11633 20.0 20
  420.18143 6.0 6
  433.11987 5.0 5
  434.08929 6.0 6
//