ACCESSION: MSBNK-RIKEN-PR306524
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$SMILES: OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY HGUVPEBGCAVWID-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.531483
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 593.15119384783

PK$SPLASH: splash10-001j-0191000000-c67c3325c292d5e16133
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  77.03699 7.0 7
  79.0173 7.0 7
  90.66931 6.0 6
  93.03105 17.0 17
  103.0212 8.0 8
  103.05289 7.0 7
  105.03106 7.0 7
  117.02853 19.0 19
  117.03466 20.0 20
  120.01705 5.0 5
  121.02506 8.0 8
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  123.04575 8.0 8
  125.01969 5.0 5
  133.02692 11.0 11
  135.00272 13.0 13
  135.04456 15.0 15
  137.02484 7.0 7
  145.02707 6.0 6
  145.51099 8.0 8
  147.0433 27.0 27
  148.01711 10.0 10
  148.02377 13.0 13
  149.02115 18.0 18
  151.00745 6.0 6
  159.04228 55.0 55
  161.02069 27.0 27
  161.02954 25.0 25
  162.02055 7.0 7
  163.03413 23.0 23
  163.04279 44.0 44
  164.00505 8.0 8
  165.00568 6.0 6
  165.01917 34.0 34
  175.00394 15.0 15
  176.01865 15.0 15
  177.01776 67.0 67
  178.01418 20.0 20
  178.98743 6.0 6
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  189.0172 15.0 15
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  295.03024 42.0 42
  295.05563 57.0 57
  295.06732 15.0 15
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  297.03876 778.0 777
  297.19879 5.0 5
  298.03323 62.0 62
  298.04474 90.0 90
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  309.03812 31.0 31
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  311.05399 270.0 270
  311.12286 5.0 5
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  431.7962 9.0 9
//