ACCESSION: MSBNK-RIKEN-PR308812
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: Annotation level-1

CH$NAME: 2',6'-Dihydroxy-4-methoxychalcone-4'-O-neohesperid
CH$COMPOUND_CLASS: Chalcones
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.44
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 593.18758

PK$SPLASH: splash10-000l-0091070000-6d47139262bd16e320b7
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  59.015 28.0 3
  65.39948 42.0 4
  81.03318 48.0 5
  83.01428 26.0 3
  89.02313 26.0 3
  99.0408 18.0 2
  99.1718 19.0 2
  101.02249 35.0 4
  103.03947 20.0 2
  114.02553 20.0 2
  120.02345 20.0 2
  136.01288 25.0 3
  143.02963 43.0 4
  150.99666 74.0 7
  152.00714 28.0 3
  153.38921 20.0 2
  163.00706 20.0 2
  164.00819 251.0 25
  165.011 47.0 5
  175.0029 18.0 2
  175.07266 22.0 2
  184.66463 22.0 2
  186.02682 20.0 2
  197.05161 22.0 2
  199.08101 25.0 3
  200.3031 26.0 3
  201.04396 64.0 6
  201.05991 38.0 4
  209.88243 22.0 2
  217.07761 18.0 2
  217.08862 19.0 2
  218.01057 25.0 3
  218.09195 22.0 2
  220.04716 31.0 3
  226.06314 24.0 2
  228.06523 29.0 3
  241.07875 63.0 6
  241.09276 66.0 7
  242.08846 22.0 2
  243.06465 23.0 2
  243.07664 18.0 2
  244.06767 18.0 2
  246.65489 20.0 2
  255.05698 20.0 2
  268.03757 25.0 3
  270.05051 265.0 27
  270.07724 20.0 2
  270.33551 28.0 3
  271.05984 50.0 5
  278.49988 23.0 2
  278.62738 18.0 2
  284.07269 69.0 7
  285.00247 34.0 3
  285.07529 8879.0 899
  286.0799 1731.0 175
  287.07227 68.0 7
  287.0845 219.0 22
  288.38474 20.0 2
  292.38641 19.0 2
  299.08603 26.0 3
  299.09695 27.0 3
  309.06589 177.0 18
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  324.06104 25.0 3
  326.077 32.0 3
  327.08365 670.0 68
  327.09415 206.0 21
  327.70569 21.0 2
  328.09418 20.0 2
  329.08182 24.0 2
  336.04633 22.0 2
  338.08563 77.0 8
  351.0712 21.0 2
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  356.92532 36.0 4
  360.26428 25.0 3
  366.66196 20.0 2
  369.07855 33.0 3
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  370.1012 23.0 2
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  387.10248 101.0 10
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  388.09711 20.0 2
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  394.98932 22.0 2
  399.01764 19.0 2
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  412.19781 31.0 3
  415.89487 41.0 4
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  420.7832 33.0 3
  429.11816 36.0 4
  431.02234 18.0 2
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  438.19919 36.0 4
  447.13266 21.0 2
  450.57404 27.0 3
  473.14444 385.0 39
  473.17468 46.0 5
  474.13031 39.0 4
  476.14807 20.0 2
  488.94943 42.0 4
  565.28461 21.0 2
  579.97266 21.0 2
  580.01172 24.0 2
  582.95337 18.0 2
  583.36902 18.0 2
  592.74597 20.0 2
  592.91571 22.0 2
  592.95514 19.0 2
  593.12463 20.0 2
  593.18695 9870.0 999
//