ACCESSION: MSBNK-RIKEN-PR302799
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$SPLASH: splash10-000t-0039240000-ebc670804dc418eb3c01
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  173.02319 5.0 5
  271.0509 24.0 24
  271.06284 21.0 21
  271.07788 10.0 10
  272.06488 11.0 11
  282.08356 7.0 7
  283.035 38.0 38
  283.05865 591.0 590
  284.0636 92.0 92
  285.06018 8.0 8
  285.0719 20.0 20
  295.03922 5.0 5
  295.05719 22.0 22
  295.0704 6.0 6
  296.06384 20.0 20
  297.06808 11.0 11
  309.03464 20.0 20
  309.04745 5.0 5
  309.07294 90.0 90
  310.08408 7.0 7
  311.06036 8.0 8
  313.021 5.0 5
  313.04214 13.0 13
  313.07016 477.0 477
  314.04807 13.0 13
  314.07428 120.0 120
  315.0816 9.0 9
  323.08911 54.0 54
  323.10849 6.0 6
  324.08841 16.0 16
  324.10437 6.0 6
  325.02429 6.0 6
  325.07108 8.0 8
  327.08023 7.0 7
  333.00934 5.0 5
  333.06726 5.0 5
  335.05258 6.0 6
  337.04095 22.0 22
  337.07144 438.0 438
  337.81137 5.0 5
  338.05798 23.0 23
  338.07434 92.0 92
  339.05469 7.0 7
  349.06354 59.0 59
  349.08145 29.0 29
  351.07489 16.0 16
  351.09308 12.0 12
  352.09433 5.0 5
  354.05933 5.0 5
  355.08215 6.0 6
  357.16156 5.0 5
  361.05292 11.0 11
  361.07239 77.0 77
  362.08011 10.0 10
  367.05612 22.0 22
  367.07324 94.0 94
  367.09024 137.0 137
  367.14694 6.0 6
  368.05615 12.0 12
  368.08188 73.0 73
  368.10251 5.0 5
  379.08203 214.0 214
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  380.6738 6.0 6
  381.08731 18.0 18
  397.09247 210.0 210
  398.07761 7.0 7
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  399.08997 8.0 8
  415.05704 6.0 6
  415.1019 289.0 289
  416.07297 7.0 7
  416.10339 68.0 68
  416.13495 13.0 13
  417.11285 26.0 26
  433.07327 5.0 5
  433.11371 231.0 231
  434.08377 6.0 6
  434.11572 74.0 74
  436.4086 5.0 5
  447.99164 6.0 6
  475.12881 61.0 61
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  494.12109 8.0 8
  499.12201 8.0 8
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  529.0838 8.0 8
  541.14111 15.0 15
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  577.15668 223.0 223
  578.14185 19.0 19
  578.16699 35.0 35
  579.16638 10.0 10
  595.02588 8.0 8
  595.099 14.0 14
  595.1673 1000.0 999
//