ACCESSION: MSBNK-RIKEN-PR302839
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$SPLASH: splash10-000t-0039250000-8790956161c4a99ff5d7
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  194.90208 6.0 6
  215.03735 5.0 5
  239.07657 6.0 6
  267.07941 6.0 6
  271.0546 11.0 11
  271.0643 28.0 28
  272.06021 12.0 12
  280.07358 8.0 8
  281.07315 13.0 13
  283.01126 8.0 8
  283.05981 526.0 525
  284.03748 9.0 9
  284.04868 22.0 22
  284.06241 88.0 88
  285.07379 8.0 8
  295.05643 35.0 35
  296.05801 8.0 8
  297.05963 7.0 7
  305.08612 5.0 5
  309.04727 8.0 8
  309.07114 18.0 18
  309.08044 45.0 45
  310.0394 5.0 5
  310.07135 8.0 8
  313.07092 461.0 461
  314.047 10.0 10
  314.07089 78.0 78
  315.06284 6.0 6
  315.08218 6.0 6
  315.09253 5.0 5
  322.08667 10.0 10
  323.01672 5.0 5
  323.04495 11.0 11
  323.08752 107.0 107
  324.09897 18.0 18
  333.07028 12.0 12
  337.07111 297.0 297
  338.07388 63.0 63
  339.06516 8.0 8
  339.08102 13.0 13
  349.07401 67.0 67
  350.07227 6.0 6
  351.08939 16.0 16
  353.09421 8.0 8
  355.09094 9.0 9
  361.04984 6.0 6
  361.07666 70.0 70
  362.0481 14.0 14
  362.06863 7.0 7
  363.06882 7.0 7
  366.01184 5.0 5
  367.08398 238.0 238
  368.06439 11.0 11
  368.08389 65.0 65
  372.18802 9.0 9
  379.02853 7.0 7
  379.0687 85.0 85
  379.08362 168.0 168
  380.08582 35.0 35
  397.06091 6.0 6
  397.09344 191.0 191
  398.05429 9.0 9
  398.08484 17.0 17
  398.09509 48.0 48
  399.08472 14.0 14
  415.05954 8.0 8
  415.08771 56.0 56
  415.10724 235.0 235
  416.09985 62.0 62
  432.10022 6.0 6
  433.07047 13.0 13
  433.1167 198.0 198
  434.08704 7.0 7
  434.12003 74.0 74
  435.1095 9.0 9
  435.12921 7.0 7
  475.08319 8.0 8
  475.12064 15.0 15
  475.15256 6.0 6
  476.1218 11.0 11
  499.12372 17.0 17
  499.1456 7.0 7
  500.10806 7.0 7
  529.13092 38.0 38
  529.15387 8.0 8
  530.146 7.0 7
  541.12885 7.0 7
  559.12646 7.0 7
  559.15466 7.0 7
  577.13391 54.0 54
  577.15619 141.0 141
  578.14233 24.0 24
  578.17505 24.0 24
  579.15106 7.0 7
  595.06177 6.0 6
  595.08551 6.0 6
  595.1109 18.0 18
  595.16901 1000.0 999
//