ACCESSION: MSBNK-RIKEN-PR311006
RECORD_TITLE: Flavanone base + 4O, O-Hex, C-Pen; 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: Annotation level-3

CH$NAME: Flavanone base + 4O, O-Hex, C-Pen
CH$COMPOUND_CLASS: Flavanone C,O-glycosides
CH$FORMULA: C₂₆H₃₀O₁₅
CH$EXACT_MASS: 582.511
CH$SMILES: OCC1OC(OC2=CC(O)=C(C3OCC(O)C(O)C3O)C3=C2C(=O)CC(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C26H30O15/c27-6-16-20(34)21(35)23(37)26(41-16)40-15-5-12(31)18(25-22(36)19(33)13(32)7-38-25)24-17(15)11(30)4-14(39-24)8-1-2-9(28)10(29)3-8/h1-3,5,13-14,16,19-23,25-29,31-37H,4,6-7H2
CH$LINK: INCHIKEY QETQPQDBDULWLC-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 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 3.22
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 583.1655

PK$SPLASH: splash10-014j-0047690000-bd65bf87d0e1da958f4b
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  121.02847 45.0 104
  147.04187 20.0 46
  163.04231 18.0 41
  181.04134 17.0 39
  181.05542 22.0 51
  189.05194 23.0 53
  191.04121 22.0 51
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  219.02136 37.0 85
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  247.04729 37.0 85
  249.01872 18.0 41
  249.03815 21.0 48
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  257.03995 17.0 39
  259.05161 22.0 51
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  261.04019 80.0 184
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  267.02975 25.0 58
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  295.04828 53.0 122
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//