ACCESSION: MSBNK-RIKEN-PR302829
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$SPLASH: splash10-02ar-0039000000-136c3a93bfa41bb0c02b
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  86.02981 6.0 6
  95.29875 5.0 5
  97.03371 6.0 6
  109.01956 5.0 5
  117.69336 10.0 10
  203.24565 5.0 5
  213.47942 6.0 6
  213.62833 6.0 6
  271.05768 56.0 56
  271.08234 10.0 10
  272.05893 6.0 6
  272.19604 5.0 5
  282.96231 7.0 7
  283.01358 10.0 10
  283.02646 14.0 14
  283.05942 1000.0 999
  284.06531 205.0 205
  284.09079 5.0 5
  285.04883 6.0 6
  285.07336 30.0 30
  295.05893 21.0 21
  295.07974 5.0 5
  297.04715 11.0 11
  297.66998 5.0 5
  307.0448 6.0 6
  309.07666 36.0 36
  313.06918 718.0 717
  313.08508 133.0 133
  314.02243 7.0 7
  314.07388 192.0 192
  315.06265 7.0 7
  315.0831 15.0 15
  321.06226 6.0 6
  323.06982 7.0 7
  323.09567 63.0 63
  323.11526 9.0 9
  324.09097 13.0 13
  327.09219 6.0 6
  331.05399 10.0 10
  334.07538 6.0 6
  336.06219 14.0 14
  337.00858 26.0 26
  337.06924 680.0 679
  338.0127 5.0 5
  338.06531 65.0 65
  338.07608 96.0 96
  339.06424 8.0 8
  339.08328 22.0 22
  349.03842 15.0 15
  349.06668 135.0 135
  350.06534 13.0 13
  351.05106 9.0 9
  351.07605 15.0 15
  351.09451 47.0 47
  351.17572 5.0 5
  352.0535 5.0 5
  355.08084 17.0 17
  361.05209 20.0 20
  361.07288 136.0 136
  362.02356 11.0 11
  362.07736 46.0 46
  363.07217 12.0 12
  367.02884 5.0 5
  367.04306 14.0 14
  367.07605 278.0 278
  367.09088 191.0 191
  368.0658 12.0 12
  368.08762 83.0 83
  369.09222 9.0 9
  379.01917 6.0 6
  379.07776 232.0 232
  379.09567 80.0 80
  380.08542 100.0 100
  380.10367 21.0 21
  381.08801 22.0 22
  397.08884 285.0 285
  398.09174 82.0 82
  399.09845 13.0 13
  400.09317 6.0 6
  414.74225 5.0 5
  415.07693 7.0 7
  415.10376 150.0 150
  416.10812 38.0 38
  433.08801 6.0 6
  433.10742 7.0 7
  434.39594 6.0 6
  578.14728 9.0 9
//