ACCESSION: MSBNK-RIKEN-PR302096
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$SPLASH: splash10-000i-0291000000-542e8aab7e77d4800da9
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  69.03683 26.0 26
  71.04733 18.0 18
  71.05506 17.0 17
  85.02943 121.0 121
  101.01743 17.0 17
  109.03239 10.0 10
  111.04924 20.0 20
  129.05482 57.0 57
  135.0824 18.0 18
  147.07115 17.0 17
  152.98839 13.0 13
  153.00102 12.0 12
  153.01662 213.0 213
  154.01622 16.0 16
  154.7588 13.0 13
  161.04128 11.0 11
  161.05579 27.0 27
  162.06038 11.0 11
  179.0369 12.0 12
  183.05461 11.0 11
  187.90909 18.0 18
  195.02708 129.0 129
  196.04225 16.0 16
  207.02997 30.0 30
  207.06564 10.0 10
  213.15242 17.0 17
  219.02107 37.0 37
  219.03204 12.0 12
  220.02663 14.0 14
  227.65544 18.0 18
  233.03889 11.0 11
  235.06264 16.0 16
  237.03722 42.0 42
  240.26437 11.0 11
  243.03506 36.0 36
  245.0406 39.0 39
  257.04425 12.0 12
  261.02835 14.0 14
  261.03537 42.0 42
  263.05035 163.0 163
  263.06598 44.0 44
  264.06238 12.0 12
  264.0741 22.0 22
  265.03305 10.0 10
  271.04849 16.0 16
  273.03949 23.0 23
  279.0593 10.0 10
  281.0813 13.0 13
  282.07199 18.0 18
  287.02625 13.0 13
  287.05054 22.0 22
  287.09213 1000.0 999
  287.43109 13.0 13
  288.00244 23.0 23
  288.09326 193.0 193
  289.03311 10.0 10
  289.09549 44.0 44
  289.10544 28.0 28
  297.07999 18.0 18
  299.07114 20.0 20
  299.08612 29.0 29
  299.11346 17.0 17
  303.0741 11.0 11
  306.07425 14.0 14
  312.09692 23.0 23
  321.08417 11.0 11
  324.1163 13.0 13
  325.08871 14.0 14
  325.10388 18.0 18
  329.09515 9.0 9
  329.11447 14.0 14
  337.11621 11.0 11
  347.08041 18.0 18
  353.08875 19.0 19
  353.10574 47.0 47
  363.08557 13.0 13
  365.10349 42.0 42
  366.10629 20.0 20
  378.08908 9.0 9
  380.12289 13.0 13
  390.07132 11.0 11
  395.10916 28.0 28
  396.33627 11.0 11
  407.11444 18.0 18
  413.14694 9.0 9
  456.11603 19.0 19
  475.1499 18.0 18
//