ACCESSION: MSBNK-RIKEN-PR302081
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$SPLASH: splash10-000i-1491000000-4958328494d512b8be42
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  71.02177 16.0 16
  71.04926 86.0 86
  75.04678 30.0 30
  85.02679 70.0 70
  85.03896 11.0 11
  86.03295 18.0 18
  99.04686 17.0 17
  109.06325 16.0 16
  111.04091 17.0 17
  124.00823 14.0 14
  127.0336 11.0 11
  127.18407 18.0 18
  129.0542 82.0 82
  137.05646 21.0 21
  152.99463 23.0 23
  153.01773 229.0 229
  154.01996 13.0 13
  161.05719 117.0 117
  177.04909 21.0 21
  179.02818 15.0 15
  179.04071 11.0 11
  195.02844 120.0 120
  195.04129 24.0 24
  196.0526 21.0 21
  197.026 14.0 14
  217.04991 23.0 23
  219.01859 32.0 32
  220.03273 11.0 11
  227.03508 11.0 11
  231.01761 12.0 12
  245.0358 12.0 12
  245.04596 28.0 28
  257.85031 14.0 14
  261.04523 28.0 28
  263.03668 32.0 32
  263.04855 96.0 96
  263.06155 63.0 63
  270.08572 25.0 25
  273.04343 21.0 21
  279.035 14.0 14
  281.06592 12.0 12
  287.01077 10.0 10
  287.09207 1000.0 999
  288.03641 13.0 13
  288.09058 66.0 66
  288.10147 35.0 35
  289.07367 12.0 12
  289.09149 23.0 23
  289.10547 21.0 21
  297.05969 23.0 23
  299.08707 60.0 60
  299.09842 26.0 26
  300.10571 18.0 18
  305.0769 23.0 23
  311.07471 15.0 15
  311.11246 14.0 14
  314.86407 14.0 14
  329.06622 18.0 18
  329.10593 22.0 22
  330.10922 15.0 15
  352.43463 14.0 14
  353.07724 21.0 21
  353.10086 38.0 38
  365.10834 16.0 16
  368.13266 18.0 18
  379.12067 25.0 25
  381.10568 20.0 20
  389.07837 29.0 29
  397.11737 23.0 23
  398.13748 12.0 12
  413.12329 22.0 22
  413.13724 24.0 24
  415.16052 12.0 12
  449.14783 12.0 12
  457.1543 17.0 17
//