ACCESSION: MSBNK-RIKEN-PR302543
RECORD_TITLE: Apigenin-8-C-glucoside-2'-rhamnoside; 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$NAME: Apigenin-8-C-glucoside-2'-rhamnoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-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 3.8372
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 579.1708321

PK$SPLASH: splash10-01q9-0097000000-92792f34d956860505a8
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  79.02037 5.0 5
  83.0162 8.0 8
  85.02579 6.0 6
  119.03897 5.0 5
  119.04849 8.0 8
  121.02849 108.0 108
  122.03136 6.0 6
  122.04188 6.0 6
  149.02696 9.0 9
  153.02225 28.0 28
  161.05455 12.0 12
  165.00963 5.0 5
  165.01759 18.0 18
  168.03992 8.0 8
  177.01097 11.0 11
  177.05811 7.0 7
  179.02849 6.0 6
  181.05006 6.0 6
  182.06947 9.0 9
  187.03789 10.0 10
  189.05495 9.0 9
  189.06244 6.0 6
  195.01724 5.0 5
  195.02986 22.0 22
  199.04636 6.0 6
  200.04256 5.0 5
  203.03085 5.0 5
  205.06174 5.0 5
  212.08006 6.0 6
  213.05669 21.0 21
  214.21745 7.0 7
  215.02022 8.0 8
  215.0331 31.0 31
  217.02368 7.0 7
  217.0504 47.0 47
  219.03006 32.0 32
  227.07167 16.0 16
  228.07271 8.0 8
  229.05072 10.0 10
  231.00754 7.0 7
  231.07494 7.0 7
  239.00536 6.0 6
  239.06979 7.0 7
  241.05249 40.0 40
  242.04779 6.0 6
  243.02475 27.0 27
  243.03569 27.0 27
  243.05777 22.0 22
  243.06616 32.0 32
  244.03905 13.0 13
  255.0408 7.0 7
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  259.06259 36.0 36
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  285.04721 6.0 6
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  295.06741 93.0 93
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  297.07474 266.0 266
  298.07977 18.0 18
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  313.02737 25.0 25
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  313.07043 1000.0 999
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  314.07556 154.0 154
  314.10226 9.0 9
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  316.07245 6.0 6
  320.06534 8.0 8
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  322.09055 5.0 5
  323.03882 19.0 19
  323.05838 36.0 36
  323.08682 201.0 201
  323.10306 77.0 77
  324.05774 12.0 12
  324.08224 49.0 49
  324.09872 45.0 45
  325.06476 33.0 33
  325.08002 6.0 6
  326.08014 20.0 20
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  328.07703 10.0 10
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  337.07211 236.0 236
  337.17535 6.0 6
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  379.07864 36.0 36
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  397.08679 15.0 15
  397.09793 33.0 33
  398.0983 11.0 11
//