ACCESSION: MSBNK-RIKEN-PR305650
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$SPLASH: splash10-0gw0-0790000000-dd9e9cf190f0337b54ba
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  58.04099 9.0 9
  65.00282 6.0 6
  83.01224 39.0 39
  83.01967 17.0 17
  86.00056 14.0 14
  94.00588 14.0 14
  105.69161 6.0 6
  107.0119 58.0 58
  108.01933 17.0 17
  108.34557 7.0 7
  119.01575 11.0 11
  119.04481 6.0 6
  119.05106 17.0 17
  121.9899 9.0 9
  121.99901 31.0 31
  124.00627 15.0 15
  125.02477 7.0 7
  126.03389 6.0 6
  130.04237 12.0 12
  132.01837 8.0 8
  132.06075 7.0 7
  133.02504 23.0 23
  134.02888 6.0 6
  136.01509 60.0 60
  136.02376 28.0 28
  137.02704 8.0 8
  144.04559 7.0 7
  145.03464 13.0 13
  145.06273 7.0 7
  146.03394 11.0 11
  150.89485 8.0 8
  151.00191 533.0 532
  152.00908 56.0 56
  152.82146 8.0 8
  153.01425 7.0 7
  157.06583 8.0 8
  159.04187 13.0 13
  160.00955 8.0 8
  160.05678 29.0 29
  160.25565 6.0 6
  164.01126 594.0 593
  165.01456 117.0 117
  169.0648 15.0 15
  169.07324 6.0 6
  170.06921 9.0 9
  171.03716 11.0 11
  172.01895 9.0 9
  172.04956 15.0 15
  174.99358 6.0 6
  175.04034 9.0 9
  175.07201 44.0 44
  175.07921 78.0 78
  176.07358 9.0 9
  176.07997 7.0 7
  177.01845 36.0 36
  177.05295 6.0 6
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  179.05243 6.0 6
  181.06975 22.0 22
  183.04344 26.0 26
  184.05428 10.0 10
  186.02802 94.0 94
  187.03903 68.0 68
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  196.10341 8.0 8
  197.02713 6.0 6
  197.06189 48.0 48
  198.05309 8.0 8
  198.06761 99.0 99
  199.04526 7.0 7
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  200.04832 18.0 18
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  201.07028 11.0 11
  202.05852 57.0 57
  202.85283 6.0 6
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  217.08832 69.0 69
  218.089 17.0 17
  222.07193 7.0 7
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  226.06323 147.0 147
  227.05959 8.0 8
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  241.0513 39.0 39
  241.07698 25.0 25
  241.08975 186.0 186
  242.05547 6.0 6
  242.09494 35.0 35
  243.06506 171.0 171
  244.06691 22.0 22
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  253.04662 14.0 14
  255.0621 6.0 6
  256.07065 6.0 6
  257.07608 18.0 18
  257.08414 7.0 7
  258.08951 9.0 9
  261.0564 6.0 6
  268.03604 20.0 20
  268.05945 9.0 9
  269.04037 57.0 57
  270.05423 431.0 431
  271.05954 57.0 57
  271.07648 7.0 7
  271.10043 6.0 6
  272.05832 15.0 15
  273.07098 7.0 7
  283.065 19.0 19
  283.46936 8.0 8
  284.06668 7.0 7
  284.92734 11.0 11
  285.07669 1000.0 999
  286.08148 181.0 181
  287.0737 10.0 10
  287.08768 18.0 18
  294.06125 12.0 12
  325.07767 6.0 6
  327.09735 16.0 16
  328.0968 8.0 8
  352.08838 6.0 6
  426.03467 7.0 7
  593.18195 129.0 129
//