ACCESSION: MSBNK-RIKEN-PR305687
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$SMILES: COC1=CC=C(C=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1
CH$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
CH$LINK: INCHIKEY HWRDCYOHJBCWGW-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.44105
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 593.18757934783

PK$SPLASH: splash10-0gw0-0790000000-3940670a010b4b807d61
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  65.00157 14.0 14
  67.01669 6.0 6
  79.01752 6.0 6
  83.00852 12.0 12
  83.01318 16.0 16
  83.01866 26.0 26
  87.04424 10.0 10
  88.34859 7.0 7
  94.00415 7.0 7
  96.02139 6.0 6
  105.72834 7.0 7
  107.01168 110.0 110
  108.01832 21.0 21
  108.02569 47.0 47
  109.02222 7.0 7
  110.00393 7.0 7
  110.8687 6.0 6
  119.04746 47.0 47
  122.00055 41.0 41
  123.08688 7.0 7
  124.01087 18.0 18
  125.02504 21.0 21
  125.03576 8.0 8
  126.02911 6.0 6
  133.02419 20.0 20
  133.06274 8.0 8
  136.01665 116.0 116
  147.03809 10.0 10
  151.00244 672.0 671
  152.00755 30.0 30
  153.4843 7.0 7
  160.62128 7.0 7
  164.01045 763.0 762
  165.01514 127.0 127
  170.07579 20.0 20
  171.04053 8.0 8
  171.07768 9.0 9
  173.2674 7.0 7
  174.07422 18.0 18
  175.0036 7.0 7
  175.07428 102.0 102
  176.07968 16.0 16
  177.01065 7.0 7
  177.02118 21.0 21
  177.72772 8.0 8
  178.01611 17.0 17
  182.06044 7.0 7
  183.03998 10.0 10
  184.05547 7.0 7
  185.05562 17.0 17
  186.03302 104.0 104
  186.07103 7.0 7
  187.03444 14.0 14
  187.07962 6.0 6
  188.00493 9.0 9
  189.01054 7.0 7
  189.99084 8.0 8
  197.05524 61.0 61
  198.06876 101.0 101
  199.04008 11.0 11
  199.063 7.0 7
  199.07655 55.0 55
  200.04272 15.0 15
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  201.05597 167.0 167
  201.07184 7.0 7
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  202.0573 30.0 30
  202.06931 7.0 7
  203.00172 19.0 19
  203.07144 7.0 7
  213.03964 8.0 8
  213.08974 11.0 11
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  215.07692 9.0 9
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  217.08464 60.0 60
  218.08714 15.0 15
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  223.07713 9.0 9
  225.0463 20.0 20
  225.06194 16.0 16
  226.05583 24.0 24
  226.0658 77.0 77
  227.03026 7.0 7
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  228.58054 11.0 11
  229.04456 7.0 7
  241.03911 15.0 15
  241.05185 39.0 39
  241.08009 83.0 83
  241.09154 155.0 155
  242.05331 6.0 6
  242.06488 14.0 14
  242.08684 23.0 23
  243.06163 59.0 59
  243.07231 28.0 28
  244.07123 18.0 18
  245.06631 9.0 9
  251.01842 11.0 11
  253.04312 9.0 9
  255.07166 15.0 15
  256.06863 25.0 25
  257.07358 16.0 16
  265.09454 9.0 9
  266.0589 12.0 12
  269.04343 58.0 58
  269.93729 7.0 7
  270.05383 477.0 477
  271.05719 48.0 48
  272.05145 8.0 8
  272.0643 7.0 7
  277.91141 14.0 14
  280.04626 8.0 8
  283.05035 11.0 11
  283.061 32.0 32
  283.073 8.0 8
  284.03714 9.0 9
  284.0733 6.0 6
  284.73328 8.0 8
  284.90146 6.0 6
  285.00226 9.0 9
  285.07614 1000.0 999
  285.47049 6.0 6
  286.06464 13.0 13
  286.08243 168.0 168
  286.09827 25.0 25
  287.07059 13.0 13
  287.08987 26.0 26
  288.0816 7.0 7
  291.38925 6.0 6
  298.07153 10.0 10
  319.04999 10.0 10
  328.09796 12.0 12
  331.18073 6.0 6
//