ACCESSION: MSBNK-RIKEN-PR302107
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$SPLASH: splash10-001j-0031930000-cd8151984ac878ad1893
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  129.05396 48.0 48
  163.05602 34.0 34
  255.58389 11.0 11
  268.53683 12.0 12
  281.06931 24.0 24
  287.06757 26.0 26
  287.09094 748.0 747
  287.11288 62.0 62
  288.07156 24.0 24
  288.09366 60.0 60
  288.10461 35.0 35
  288.12366 12.0 12
  289.0762 35.0 35
  289.0994 12.0 12
  290.09866 15.0 15
  291.10538 18.0 18
  305.05936 20.0 20
  309.12286 20.0 20
  314.10776 16.0 16
  329.0657 13.0 13
  329.10022 62.0 62
  330.07401 18.0 18
  330.10876 16.0 16
  330.1203 18.0 18
  331.10782 15.0 15
  340.85767 13.0 13
  353.08633 11.0 11
  353.10126 54.0 54
  353.11981 24.0 24
  394.03122 11.0 11
  394.89401 19.0 19
  397.11627 51.0 51
  397.13055 47.0 47
  398.13382 35.0 35
  403.65381 13.0 13
  406.58243 16.0 16
  407.09375 15.0 15
  413.12564 13.0 13
  415.08051 14.0 14
  415.10574 14.0 14
  415.12402 68.0 68
  415.13821 79.0 79
  415.15482 49.0 49
  416.12445 12.0 12
  416.14865 11.0 11
  431.1319 285.0 285
  432.13925 40.0 40
  433.03391 24.0 24
  433.0639 16.0 16
  433.07993 12.0 12
  433.14978 1000.0 999
  434.12891 56.0 56
  434.1546 264.0 264
  434.17935 10.0 10
  435.12683 30.0 30
  435.14441 36.0 36
  435.17062 47.0 47
  436.15219 14.0 14
  449.09705 18.0 18
  449.1254 165.0 165
  449.14609 519.0 518
  450.13876 90.0 90
  450.15579 54.0 54
  451.15692 50.0 50
  457.155 35.0 35
  458.14832 12.0 12
  464.14713 14.0 14
  473.13364 11.0 11
  473.15906 30.0 30
  474.15338 16.0 16
  475.16815 24.0 24
  491.13141 16.0 16
  492.15182 18.0 18
  498.15451 18.0 18
  516.31177 16.0 16
  541.16827 62.0 62
  542.18311 16.0 16
  559.16608 66.0 66
  559.21204 12.0 12
  561.19684 13.0 13
  577.16669 16.0 16
  577.19849 13.0 13
  578.13672 43.0 43
  578.19006 12.0 12
  595.13562 23.0 23
  595.16687 65.0 65
  595.20422 864.0 863
//