ACCESSION: MSBNK-RIKEN-PR302074
RECORD_TITLE: 2',6'-Dihydroxy-4-methoxychalcone-4'-O-neohesperid; 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$NAME: 2',6'-Dihydroxy-4-methoxychalcone-4'-O-neohesperid
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₄
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)C=C2O)C=C1
CH$IUPAC: InChI=1S/C28H34O14/c1-12-21(33)23(35)25(37)27(39-12)42-26-24(36)22(34)19(11-29)41-28(26)40-15-9-17(31)20(18(32)10-15)16(30)8-5-13-3-6-14(38-2)7-4-13/h3-10,12,19,21-29,31-37H,11H2,1-2H3/b8-5+/t12?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1
CH$LINK: INCHIKEY HWRDCYOHJBCWGW-SMJLESKMSA-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 5.415333
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 595.2021322

PK$SPLASH: splash10-000i-0392510000-ed27fe812b71709a1596
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  71.05144 25.0 25
  75.04366 11.0 11
  81.36478 7.0 7
  85.02672 42.0 42
  85.03293 15.0 15
  123.78775 9.0 9
  129.05345 119.0 119
  130.39178 7.0 7
  147.05865 12.0 12
  151.10052 9.0 9
  153.01396 106.0 106
  153.02589 64.0 64
  154.0202 38.0 38
  161.05663 22.0 22
  162.06432 10.0 10
  177.02646 7.0 7
  179.0285 28.0 28
  191.02335 8.0 8
  195.02777 62.0 62
  196.02885 12.0 12
  207.02945 9.0 9
  217.15086 9.0 9
  219.02531 25.0 25
  219.04111 8.0 8
  245.04703 12.0 12
  246.04022 13.0 13
  261.00937 11.0 11
  261.04443 9.0 9
  262.04529 9.0 9
  263.04907 34.0 34
  263.06409 8.0 8
  264.07001 10.0 10
  281.06567 15.0 15
  287.04633 9.0 9
  287.05899 7.0 7
  287.09088 1000.0 999
  288.09979 196.0 196
  288.12112 9.0 9
  289.08221 14.0 14
  289.1001 25.0 25
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  297.04785 9.0 9
  297.06299 21.0 21
  299.06302 7.0 7
  300.0704 12.0 12
  312.10385 19.0 19
  329.0755 13.0 13
  329.09955 66.0 66
  329.1171 18.0 18
  329.85669 8.0 8
  330.10797 17.0 17
  353.09009 9.0 9
  353.10776 28.0 28
  365.10818 10.0 10
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  397.12424 64.0 64
  397.14923 11.0 11
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  416.12292 9.0 9
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  431.14221 39.0 39
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  433.1102 8.0 8
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  433.91092 7.0 7
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  444.13199 27.0 27
  449.1124 17.0 17
  449.14838 182.0 182
  450.13571 32.0 32
  453.06152 11.0 11
  453.78302 9.0 9
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  541.17755 25.0 25
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  577.19855 25.0 25
  595.12109 8.0 8
  595.20856 192.0 192
//