ACCESSION: MSBNK-RIKEN-PR302814
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$SPLASH: splash10-001i-0189000000-8e97a66ceccf33490abd
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  74.0348 8.0 8
  85.01849 10.0 10
  106.90279 5.0 5
  109.02477 7.0 7
  119.05265 9.0 9
  121.01492 11.0 11
  121.02769 29.0 29
  121.03632 6.0 6
  122.99906 5.0 5
  133.02884 5.0 5
  138.0307 6.0 6
  145.0287 8.0 8
  147.04956 5.0 5
  148.96577 7.0 7
  149.02261 24.0 24
  149.03203 12.0 12
  153.01149 7.0 7
  163.02817 7.0 7
  163.04031 22.0 22
  165.01659 105.0 105
  166.02769 6.0 6
  177.01549 12.0 12
  187.04166 14.0 14
  189.019 10.0 10
  195.0269 8.0 8
  203.03212 10.0 10
  205.05315 12.0 12
  215.03076 11.0 11
  215.06619 7.0 7
  229.04247 15.0 15
  229.05447 11.0 11
  232.09073 7.0 7
  239.0724 7.0 7
  240.50183 6.0 6
  242.05801 8.0 8
  243.02457 13.0 13
  244.02957 7.0 7
  254.0554 6.0 6
  255.07184 14.0 14
  256.07278 7.0 7
  267.06332 74.0 74
  267.07202 52.0 52
  268.06958 23.0 23
  269.07141 7.0 7
  271.05771 33.0 33
  271.07916 10.0 10
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  277.09576 7.0 7
  281.01956 6.0 6
  281.0473 7.0 7
  281.06421 17.0 17
  281.07831 55.0 55
  281.09604 7.0 7
  282.08423 13.0 13
  283.00677 7.0 7
  283.06067 1000.0 999
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  284.04855 45.0 45
  284.06613 234.0 234
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  309.07709 387.0 387
  310.04953 9.0 9
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  313.07199 481.0 481
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  323.45367 6.0 6
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  337.01367 8.0 8
  337.03461 7.0 7
  337.07574 89.0 89
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  349.06506 37.0 37
  349.08014 53.0 53
  350.0679 12.0 12
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  361.07452 68.0 68
  362.06021 11.0 11
  362.07547 36.0 36
  363.0777 7.0 7
  379.08469 26.0 26
  393.7363 6.0 6
  546.11755 6.0 6
  595.14697 7.0 7
  595.17914 6.0 6
//