ACCESSION: MSBNK-RIKEN-PR302690
RECORD_TITLE: Diosmetin-7-O-neohesperidoside; 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$NAME: Diosmetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₅
CH$EXACT_MASS: 608.549
CH$SMILES: COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26?,27-,28?/m0/s1
CH$LINK: INCHIKEY VCCNKWWXYVWTLT-LOYITBPBSA-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 4.47315
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 609.1813968

PK$SPLASH: splash10-0udr-0098000000-02f9d289ab9c47fdac9e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  153.01697 11.0 11
  255.23795 5.0 5
  258.05237 176.0 176
  259.04129 9.0 9
  259.05283 19.0 19
  259.06281 12.0 12
  260.05496 8.0 8
  273.0719 6.0 6
  286.00443 12.0 12
  286.04681 879.0 878
  287.02209 5.0 5
  287.04776 136.0 136
  287.07602 7.0 7
  288.03882 11.0 11
  288.0517 62.0 62
  288.06821 7.0 7
  301.01767 12.0 12
  301.06906 1000.0 999
  302.07141 170.0 170
  302.09528 18.0 18
  303.05283 5.0 5
  303.07327 27.0 27
  303.08514 6.0 6
  304.06573 6.0 6
  609.16022 10.0 10
  609.19025 23.0 23
//