ACCESSION: MSBNK-RIKEN-PR302111
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$SMILES: COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)C=C2O)C=C1
CH$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/b8-5+/t12?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1
CH$LINK: INCHIKEY HWRDCYOHJBCWGW-SMJLESKMSA-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 POSITIVE
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 5.415333
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 595.2021322

PK$SPLASH: splash10-000i-0392000000-2f5e96010e6a4220e226
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  66.80354 20.0 20
  71.04871 39.0 39
  85.02835 102.0 102
  85.46659 9.0 9
  87.03185 10.0 10
  111.04241 10.0 10
  126.06915 12.0 12
  129.05116 38.0 38
  129.06027 17.0 17
  130.06047 16.0 16
  135.07541 38.0 38
  137.06125 17.0 17
  139.03889 9.0 9
  147.06802 19.0 19
  152.9706 9.0 9
  153.00526 12.0 12
  153.01855 176.0 176
  153.06528 9.0 9
  161.04329 22.0 22
  161.05331 96.0 96
  161.06404 33.0 33
  162.06793 22.0 22
  165.0248 14.0 14
  177.00288 19.0 19
  179.02591 8.0 8
  195.02438 70.0 70
  195.03271 43.0 43
  196.03598 18.0 18
  219.00684 20.0 20
  219.02162 9.0 9
  219.02888 30.0 30
  221.05588 9.0 9
  243.02542 12.0 12
  245.03967 36.0 36
  245.05318 27.0 27
  247.04385 13.0 13
  250.38307 10.0 10
  256.17307 9.0 9
  261.02893 14.0 14
  261.03717 11.0 11
  263.03818 10.0 10
  263.05432 68.0 68
  263.07086 10.0 10
  273.0415 13.0 13
  273.05219 17.0 17
  279.05844 11.0 11
  281.06119 10.0 10
  282.06726 20.0 20
  286.8504 8.0 8
  286.96115 11.0 11
  287.04474 11.0 11
  287.05624 15.0 15
  287.08939 1000.0 999
  287.12405 8.0 8
  287.99533 19.0 19
  288.04379 8.0 8
  288.09308 117.0 117
  289.06091 12.0 12
  289.08743 22.0 22
  299.06906 10.0 10
  299.09595 40.0 40
  300.10321 8.0 8
  311.05801 13.0 13
  311.09525 13.0 13
  325.11008 10.0 10
  329.07321 12.0 12
  329.09387 20.0 20
  329.10898 23.0 23
  330.10437 16.0 16
  339.06946 18.0 18
  340.08893 12.0 12
  353.06427 12.0 12
  353.08176 20.0 20
  353.10257 69.0 69
  353.12125 7.0 7
  354.10489 32.0 32
  357.11642 8.0 8
  365.08762 21.0 21
  365.10571 24.0 24
  366.08002 33.0 33
  371.086 12.0 12
  378.12045 18.0 18
  379.12234 11.0 11
  398.27444 9.0 9
  398.58417 16.0 16
  413.13681 9.0 9
  414.11481 8.0 8
  416.1431 20.0 20
  449.15784 11.0 11
  450.1427 11.0 11
//