ACCESSION: MSBNK-RIKEN-PR302089
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$SPLASH: splash10-000i-0292410000-3670bb272156c3bf78f8
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  72.92783 11.0 11
  73.02917 17.0 17
  83.04803 14.0 14
  85.01721 35.0 35
  85.02773 48.0 48
  85.0341 11.0 11
  129.04657 12.0 12
  135.07733 20.0 20
  147.06378 15.0 15
  147.07097 43.0 43
  149.06424 18.0 18
  153.02116 121.0 121
  161.06154 113.0 113
  164.34492 11.0 11
  164.97585 14.0 14
  165.01399 15.0 15
  179.03662 11.0 11
  194.94405 20.0 20
  195.02695 66.0 66
  195.03726 15.0 15
  196.03891 11.0 11
  203.03822 17.0 17
  205.02109 10.0 10
  219.02835 39.0 39
  243.03145 12.0 12
  243.07527 11.0 11
  245.04561 13.0 13
  246.02612 12.0 12
  263.05225 12.0 12
  263.06372 34.0 34
  281.03787 18.0 18
  281.06113 35.0 35
  286.39493 12.0 12
  287.0899 1000.0 999
  287.69043 11.0 11
  288.05338 16.0 16
  288.0769 23.0 23
  288.09479 131.0 131
  288.10883 36.0 36
  288.70129 16.0 16
  288.73697 10.0 10
  289.10196 17.0 17
  297.05563 12.0 12
  299.08542 33.0 33
  311.0983 14.0 14
  323.06964 20.0 20
  329.06641 10.0 10
  329.10043 55.0 55
  338.11838 22.0 22
  353.09003 16.0 16
  353.11008 35.0 35
  354.09772 29.0 29
  355.12427 12.0 12
  355.17664 17.0 17
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  377.10007 15.0 15
  389.08984 18.0 18
  396.11972 12.0 12
  396.24188 12.0 12
  397.11218 18.0 18
  398.13 18.0 18
  398.14001 10.0 10
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  415.11902 16.0 16
  415.14499 59.0 59
  415.38977 12.0 12
  416.13474 41.0 41
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  431.14404 41.0 41
  432.12137 19.0 19
  432.14313 17.0 17
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  433.14355 209.0 209
  433.16641 54.0 54
  434.12372 17.0 17
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  450.15204 12.0 12
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  455.14716 17.0 17
  456.13721 12.0 12
  461.11893 10.0 10
  473.14566 18.0 18
  473.16037 14.0 14
  475.15744 25.0 25
  541.18176 14.0 14
  560.1615 14.0 14
  595.16693 34.0 34
  595.19946 238.0 238
//