ACCESSION: MSBNK-RIKEN-PR305651
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 639.19305865183

PK$SPLASH: splash10-000i-0490000000-7b1e544c0f88b5c2c0bd
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  59.01283 20.0 20
  68.99657 6.0 6
  83.00935 7.0 7
  83.01384 7.0 7
  93.03193 7.0 7
  94.00803 10.0 10
  107.01138 28.0 28
  113.01955 6.0 6
  118.04071 6.0 6
  119.04903 9.0 9
  125.02249 19.0 19
  131.31175 8.0 8
  133.0276 13.0 13
  135.00995 6.0 6
  136.00729 6.0 6
  136.01378 5.0 5
  136.04327 8.0 8
  145.04819 8.0 8
  147.04236 7.0 7
  149.01707 5.0 5
  151.00201 214.0 214
  152.00227 21.0 21
  157.06227 7.0 7
  163.95615 5.0 5
  164.00993 263.0 263
  164.02435 5.0 5
  165.00363 6.0 6
  167.0498 6.0 6
  170.06822 7.0 7
  171.05014 8.0 8
  172.04761 15.0 15
  175.07399 30.0 30
  175.08922 6.0 6
  177.01756 14.0 14
  184.05754 11.0 11
  186.0291 13.0 13
  186.03636 9.0 9
  187.04723 8.0 8
  187.07266 8.0 8
  194.74429 6.0 6
  197.06363 14.0 14
  198.06909 12.0 12
  198.33902 11.0 11
  199.07666 33.0 33
  200.04823 6.0 6
  200.08141 5.0 5
  202.06705 5.0 5
  214.06995 8.0 8
  214.83806 8.0 8
  215.0788 15.0 15
  217.08868 31.0 31
  218.01817 7.0 7
  218.08653 8.0 8
  218.10193 17.0 17
  225.0535 7.0 7
  225.0648 6.0 6
  226.06303 47.0 47
  228.03941 12.0 12
  240.07983 7.0 7
  241.08029 28.0 28
  241.09613 36.0 36
  242.08664 24.0 24
  243.06673 66.0 66
  244.06662 10.0 10
  251.07196 7.0 7
  255.06531 14.0 14
  255.4633 6.0 6
  256.06714 6.0 6
  256.08307 6.0 6
  259.09659 7.0 7
  265.61502 5.0 5
  269.03748 20.0 20
  269.0499 13.0 13
  269.07138 5.0 5
  270.05121 140.0 140
  270.07916 10.0 10
  270.7688 5.0 5
  271.04755 24.0 24
  271.06268 17.0 17
  272.06 7.0 7
  280.07626 6.0 6
  284.09424 5.0 5
  285.07477 1000.0 999
  285.10648 8.0 8
  286.08081 168.0 168
  286.10602 12.0 12
  287.0788 30.0 30
  299.09842 11.0 11
  307.06473 5.0 5
  308.06345 7.0 7
  309.06042 9.0 9
  309.08328 31.0 31
  327.07468 13.0 13
  327.09061 12.0 12
  633.41541 5.0 5
//