ACCESSION: MSBNK-RIKEN-PR308814
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 639.19306

PK$SPLASH: splash10-0006-0030090000-4ee778eef787547661d0
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  93.30999 32.0 5
  104.74322 21.0 3
  115.0399 20.0 3
  143.02568 22.0 3
  151.00034 74.0 11
  164.00766 73.0 11
  164.0719 36.0 6
  198.06798 21.0 3
  200.078 28.0 4
  202.06456 38.0 6
  217.077 28.0 4
  217.086 37.0 6
  226.06409 23.0 4
  242.09621 22.0 3
  243.05785 23.0 4
  248.08485 20.0 3
  255.06006 27.0 4
  260.49579 21.0 3
  269.04388 27.0 4
  270.05228 92.0 14
  271.0538 20.0 3
  271.92145 22.0 3
  272.58405 19.0 3
  284.84836 18.0 3
  285.07507 3106.0 477
  286.07971 563.0 86
  287.07358 36.0 6
  287.08328 125.0 19
  299.71362 24.0 4
  309.07648 44.0 7
  309.19397 33.0 5
  310.07541 18.0 3
  327.08029 60.0 9
  327.091 66.0 10
  328.08505 48.0 7
  328.10355 19.0 3
  351.06982 29.0 4
  357.84439 23.0 4
  363.9061 22.0 3
  369.09128 60.0 9
  387.09891 23.0 4
  387.5928 20.0 3
  391.77032 49.0 8
  409.23114 20.0 3
  411.10828 20.0 3
  431.14822 23.0 4
  445.14679 20.0 3
  447.12613 24.0 4
  473.13312 70.0 11
  473.14859 59.0 9
  473.98566 20.0 3
  474.15704 58.0 9
  545.18109 24.0 4
  583.73395 19.0 3
  593.18787 6503.0 999
  593.37921 19.0 3
  594.18915 2374.0 365
  595.19879 818.0 126
  596.19757 143.0 22
  596.55688 27.0 4
  597.18207 22.0 3
  597.21234 19.0 3
  598.08527 18.0 3
  631.72314 30.0 5
  639.19586 419.0 64
//