ACCESSION: MSBNK-RIKEN-PR302849
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$SPLASH: splash10-02ar-0029000000-7eeb965f3352757afe0d
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  85.02804 30.0 30
  97.02954 17.0 17
  109.03144 10.0 10
  146.05707 13.0 13
  220.39992 5.0 5
  271.02713 8.0 8
  271.05725 37.0 37
  271.07339 14.0 14
  272.01788 5.0 5
  272.07056 11.0 11
  272.40469 6.0 6
  273.78558 6.0 6
  281.08878 9.0 9
  282.49557 6.0 6
  283.02396 26.0 26
  283.06055 1000.0 999
  284.06323 165.0 165
  285.07004 11.0 11
  295.05005 11.0 11
  295.06509 29.0 29
  296.13348 7.0 7
  297.07016 12.0 12
  309.03601 7.0 7
  309.05661 10.0 10
  309.0798 42.0 42
  310.08997 9.0 9
  311.04605 5.0 5
  311.06281 29.0 29
  312.03943 7.0 7
  312.05939 13.0 13
  312.07376 6.0 6
  313.07028 802.0 801
  313.957 9.0 9
  314.07584 225.0 225
  315.07748 19.0 19
  321.06305 5.0 5
  321.46008 8.0 8
  323.07639 17.0 17
  323.0889 44.0 44
  323.10315 25.0 25
  324.09845 20.0 20
  332.12756 6.0 6
  333.07465 18.0 18
  335.09283 6.0 6
  336.63544 5.0 5
  337.07104 724.0 723
  337.10504 6.0 6
  337.2926 7.0 7
  338.0311 5.0 5
  338.04379 11.0 11
  338.07184 159.0 159
  338.08737 44.0 44
  339.05878 5.0 5
  339.0809 25.0 25
  344.08478 6.0 6
  349.07013 112.0 112
  350.06509 17.0 17
  350.08459 7.0 7
  351.05435 12.0 12
  351.07962 69.0 69
  352.08337 12.0 12
  361.0416 6.0 6
  361.06241 50.0 50
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  362.07809 53.0 53
  363.07837 22.0 22
  367.01166 11.0 11
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  367.08084 527.0 526
  368.08337 107.0 107
  369.0777 13.0 13
  369.09518 15.0 15
  379.02692 17.0 17
  379.08231 388.0 388
  380.08383 102.0 102
  380.09491 32.0 32
  381.07947 13.0 13
  397.03439 7.0 7
  397.06076 24.0 24
  397.09167 314.0 314
  398.01712 6.0 6
  398.06061 13.0 13
  398.08658 37.0 37
  398.09766 74.0 74
  399.09503 15.0 15
  415.10425 148.0 148
  415.12973 13.0 13
  416.11346 51.0 51
  416.13538 11.0 11
  433.12085 6.0 6
  493.35904 7.0 7
//