ACCESSION: MSBNK-RIKEN-PR302103
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$SPLASH: splash10-000i-0292510000-4c4030d13879c33c9710
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  71.04636 10.0 10
  72.06496 9.0 9
  85.02638 21.0 21
  112.19142 14.0 14
  129.05228 44.0 44
  141.05275 16.0 16
  147.03973 10.0 10
  147.05942 26.0 26
  153.01819 40.0 40
  161.04283 10.0 10
  161.05775 44.0 44
  164.49878 20.0 20
  177.02625 15.0 15
  179.02527 14.0 14
  189.0087 16.0 16
  189.05392 27.0 27
  191.03899 9.0 9
  195.03201 137.0 137
  196.03262 12.0 12
  205.89989 11.0 11
  218.05721 13.0 13
  219.02878 38.0 38
  231.01981 9.0 9
  231.03728 14.0 14
  243.02518 11.0 11
  245.04553 27.0 27
  246.03569 15.0 15
  246.04651 16.0 16
  246.05751 11.0 11
  261.02841 11.0 11
  261.04919 28.0 28
  263.05505 26.0 26
  264.06299 16.0 16
  265.07031 13.0 13
  281.06299 38.0 38
  281.07346 19.0 19
  283.5065 8.0 8
  287.09143 1000.0 999
  288.06467 9.0 9
  288.0961 177.0 177
  289.10489 13.0 13
  290.14615 8.0 8
  292.0842 16.0 16
  297.03903 11.0 11
  299.08167 40.0 40
  309.11426 9.0 9
  311.09024 9.0 9
  313.10126 11.0 11
  315.05035 11.0 11
  323.09357 18.0 18
  329.08112 9.0 9
  329.09503 24.0 24
  329.11499 20.0 20
  330.07233 10.0 10
  330.10007 19.0 19
  331.11411 12.0 12
  339.07101 9.0 9
  353.10416 37.0 37
  354.09204 12.0 12
  359.04681 9.0 9
  379.11978 31.0 31
  395.12564 15.0 15
  397.13162 108.0 108
  398.13638 10.0 10
  399.11966 10.0 10
  414.11493 12.0 12
  415.11856 19.0 19
  415.14536 116.0 116
  415.96469 8.0 8
  416.14035 58.0 58
  417.14496 10.0 10
  422.13962 10.0 10
  425.09497 11.0 11
  428.12985 10.0 10
  431.11835 45.0 45
  432.10486 13.0 13
  433.10596 37.0 37
  433.14569 173.0 173
  433.17346 24.0 24
  434.12631 21.0 21
  434.15109 42.0 42
  434.16446 21.0 21
  435.15094 19.0 19
  444.09247 9.0 9
  449.07733 23.0 23
  449.11285 41.0 41
  449.14301 117.0 117
  450.11487 12.0 12
  450.14249 46.0 46
  451.49847 12.0 12
  452.1593 9.0 9
  461.14008 13.0 13
  469.29785 12.0 12
  473.1373 11.0 11
  475.14343 13.0 13
  524.15631 11.0 11
  541.17487 20.0 20
  542.17432 9.0 9
  559.1546 8.0 8
  559.16937 16.0 16
  559.1944 9.0 9
  560.16895 9.0 9
  577.19794 9.0 9
  578.19116 10.0 10
  595.21014 222.0 222
  595.23816 24.0 24
//