ACCESSION: MSBNK-RIKEN-PR305669
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$SPLASH: splash10-000i-0290000000-46bf243e8d927d311a31
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  69.035 7.0 7
  94.81552 8.0 8
  95.008 6.0 6
  105.01981 6.0 6
  107.0124 21.0 21
  120.02787 17.0 17
  121.02278 7.0 7
  121.21339 7.0 7
  122.00257 11.0 11
  133.02171 5.0 5
  133.02708 8.0 8
  136.00981 7.0 7
  145.02652 7.0 7
  149.02945 10.0 10
  151.00055 107.0 107
  151.01645 8.0 8
  156.05704 11.0 11
  164.00987 188.0 188
  165.01028 6.0 6
  165.53793 6.0 6
  175.07697 39.0 39
  177.05765 6.0 6
  186.02892 26.0 26
  187.03214 14.0 14
  189.0549 12.0 12
  192.00462 5.0 5
  198.05995 9.0 9
  198.06886 18.0 18
  199.07951 18.0 18
  200.04274 7.0 7
  201.05246 32.0 32
  206.02376 6.0 6
  208.05049 5.0 5
  217.08731 38.0 38
  225.05659 8.0 8
  226.06299 26.0 26
  227.17874 7.0 7
  228.04123 8.0 8
  236.03856 5.0 5
  241.05428 5.0 5
  241.08771 98.0 98
  242.07436 6.0 6
  242.08965 14.0 14
  243.06482 47.0 47
  244.06555 11.0 11
  247.05751 7.0 7
  249.75754 11.0 11
  253.48364 7.0 7
  255.06628 5.0 5
  268.07272 6.0 6
  269.04074 23.0 23
  269.08536 6.0 6
  270.05463 221.0 221
  271.04913 16.0 16
  271.05881 32.0 32
  272.0592 14.0 14
  273.0654 9.0 9
  280.55292 7.0 7
  283.04996 8.0 8
  284.06012 18.0 18
  285.07529 1000.0 999
  286.07593 198.0 198
  287.07962 21.0 21
  288.07932 7.0 7
  296.06204 5.0 5
  299.08041 6.0 6
  326.0665 6.0 6
  327.06799 13.0 13
  327.08408 6.0 6
  354.10913 6.0 6
  355.07852 7.0 7
  371.2739 11.0 11
  429.11404 7.0 7
  429.13132 11.0 11
  469.03253 5.0 5
//