ACCESSION: MSBNK-RIKEN-PR302834
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$SPLASH: splash10-001i-0197000000-9fad97a8a1d3172af698
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  69.03094 6.0 6
  81.03142 15.0 15
  91.05477 5.0 5
  107.0434 5.0 5
  109.0178 5.0 5
  119.04957 19.0 19
  121.02692 18.0 18
  122.02565 5.0 5
  132.05345 7.0 7
  145.03343 6.0 6
  149.01036 6.0 6
  149.02214 15.0 15
  149.98106 5.0 5
  163.03674 17.0 17
  165.01686 55.0 55
  165.02431 13.0 13
  174.88614 5.0 5
  187.0079 12.0 12
  187.03979 11.0 11
  188.03435 7.0 7
  191.03284 18.0 18
  191.03909 11.0 11
  199.0396 5.0 5
  205.05086 10.0 10
  209.06178 8.0 8
  209.63634 6.0 6
  215.02092 8.0 8
  229.03249 6.0 6
  235.9413 6.0 6
  239.06706 7.0 7
  243.02589 30.0 30
  243.03636 10.0 10
  244.03439 5.0 5
  251.09897 7.0 7
  255.01477 5.0 5
  267.04474 11.0 11
  267.05838 52.0 52
  267.07031 51.0 51
  268.06665 20.0 20
  269.07156 7.0 7
  270.03925 10.0 10
  270.06299 17.0 17
  271.06274 89.0 89
  272.06277 25.0 25
  279.06433 6.0 6
  281.05905 27.0 27
  281.08432 93.0 93
  282.08557 9.0 9
  282.09439 6.0 6
  283.02585 6.0 6
  283.06052 1000.0 999
  284.04816 31.0 31
  284.06668 161.0 161
  284.08948 11.0 11
  285.0542 9.0 9
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  293.07642 7.0 7
  294.04053 15.0 15
  294.06512 8.0 8
  295.05206 61.0 61
  295.06821 84.0 84
  295.09433 15.0 15
  295.10483 24.0 24
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  297.03363 6.0 6
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  298.04318 8.0 8
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  299.06909 5.0 5
  305.08273 23.0 23
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  306.06943 7.0 7
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  309.02768 10.0 10
  309.06702 112.0 112
  309.08276 162.0 162
  310.07602 49.0 49
  310.09753 10.0 10
  311.09308 7.0 7
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  313.0715 531.0 530
  314.07483 96.0 96
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  321.06107 18.0 18
  321.07733 16.0 16
  322.09439 6.0 6
  323.09042 133.0 133
  323.11008 12.0 12
  324.07272 8.0 8
  324.09424 35.0 35
  331.0351 6.0 6
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  334.06305 5.0 5
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  334.09128 8.0 8
  335.04584 6.0 6
  335.06198 8.0 8
  337.06192 35.0 35
  337.07245 50.0 50
  337.08865 26.0 26
  338.07031 7.0 7
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  349.04248 9.0 9
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  349.10739 6.0 6
  350.0676 32.0 32
  350.08643 16.0 16
  360.078 9.0 9
  361.06314 13.0 13
  361.07977 57.0 57
  362.10049 5.0 5
  363.08087 7.0 7
  379.07803 20.0 20
  379.11111 6.0 6
  538.78296 7.0 7
//