ACCESSION: MSBNK-RIKEN-PR302819
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$SPLASH: splash10-01pk-0039240000-8e936714b59ee8c3e7d9
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  127.03451 10.0 10
  183.78769 7.0 7
  217.26218 7.0 7
  271.04843 25.0 25
  271.06345 30.0 30
  272.05975 17.0 17
  281.07651 8.0 8
  283.02209 7.0 7
  283.05588 465.0 465
  283.06543 256.0 256
  284.06314 111.0 111
  285.05386 9.0 9
  285.07336 23.0 23
  295.04459 6.0 6
  295.06448 20.0 20
  296.06573 14.0 14
  305.07346 9.0 9
  305.08673 5.0 5
  309.0274 8.0 8
  309.05179 19.0 19
  309.06668 69.0 69
  309.08401 28.0 28
  310.08307 10.0 10
  313.02182 16.0 16
  313.07056 465.0 465
  313.08182 143.0 143
  314.0448 21.0 21
  314.07275 112.0 112
  315.06485 13.0 13
  323.05328 17.0 17
  323.0816 42.0 42
  323.09836 33.0 33
  324.10385 6.0 6
  325.11453 8.0 8
  333.07178 7.0 7
  334.08792 9.0 9
  337.07092 329.0 329
  338.05792 22.0 22
  338.07288 68.0 68
  339.06339 9.0 9
  339.09882 6.0 6
  348.99994 9.0 9
  349.02551 10.0 10
  349.06293 98.0 98
  349.09134 8.0 8
  350.09155 10.0 10
  351.05786 6.0 6
  351.07596 22.0 22
  353.11456 5.0 5
  355.07611 9.0 9
  361.02133 6.0 6
  361.07016 90.0 90
  362.06357 28.0 28
  362.08441 9.0 9
  367.04892 12.0 12
  367.07001 119.0 119
  367.08136 139.0 139
  367.17264 6.0 6
  367.35495 8.0 8
  368.04776 12.0 12
  368.08496 40.0 40
  369.08963 28.0 28
  369.10422 8.0 8
  379.07047 84.0 84
  379.08826 135.0 135
  380.07693 24.0 24
  380.0947 10.0 10
  380.11465 5.0 5
  381.08051 6.0 6
  381.09964 10.0 10
  385.95291 5.0 5
  397.07175 37.0 37
  397.08755 161.0 161
  397.25354 7.0 7
  398.07968 11.0 11
  398.0965 41.0 41
  398.11847 5.0 5
  400.09714 12.0 12
  407.65112 6.0 6
  415.09845 352.0 352
  416.05914 8.0 8
  416.07864 12.0 12
  416.10602 76.0 76
  417.10931 10.0 10
  433.10947 243.0 243
  433.14163 15.0 15
  434.10349 47.0 47
  434.13071 9.0 9
  435.10605 7.0 7
  475.05969 5.0 5
  475.11703 18.0 18
  475.13092 36.0 36
  499.10388 6.0 6
  499.13931 20.0 20
  529.11243 6.0 6
  529.14008 24.0 24
  530.11053 10.0 10
  530.13409 7.0 7
  542.14038 6.0 6
  577.15283 167.0 167
  578.17078 38.0 38
  579.15601 15.0 15
  595.05298 7.0 7
  595.0885 12.0 12
  595.16132 1000.0 999
//