ACCESSION: MSBNK-RIKEN-PR310481
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: Annotation level-1

CH$NAME: Diosmetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₅
CH$EXACT_MASS: 608.549
CH$SMILES: COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
CH$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
CH$LINK: INCHIKEY VCCNKWWXYVWTLT-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 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 4.47
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 609.1814

PK$SPLASH: splash10-0udi-0009003000-aa9ef04881578d60c6b5
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.57981 41.0 3
  129.05295 25.0 2
  130.33958 20.0 1
  147.06525 18.0 1
  152.22374 25.0 2
  170.87685 18.0 1
  177.53967 53.0 4
  193.19601 17.0 1
  202.99007 30.0 2
  222.97731 19.0 1
  226.77463 20.0 1
  258.05563 44.0 3
  286.00125 24.0 2
  286.04807 785.0 53
  286.07761 20.0 1
  287.02692 37.0 2
  287.05554 103.0 7
  290.5932 18.0 1
  290.96829 18.0 1
  296.18616 20.0 1
  298.52927 20.0 1
  299.03415 23.0 2
  299.90268 20.0 1
  300.94714 20.0 1
  301.00708 151.0 10
  301.0332 151.0 10
  301.07117 14814.0 999
  301.1156 17.0 1
  301.22562 17.0 1
  301.45621 21.0 1
  301.68018 20.0 1
  302.03247 21.0 1
  302.04501 56.0 4
  302.0748 3101.0 209
  302.10825 29.0 2
  303.07336 475.0 32
  303.10403 23.0 2
  303.79129 19.0 1
  304.07324 17.0 1
  307.53952 18.0 1
  309.09622 18.0 1
  318.97177 24.0 2
  320.0506 20.0 1
  347.36627 23.0 2
  409.24966 26.0 2
  430.11682 20.0 1
  447.09607 18.0 1
  457.11697 19.0 1
  463.1181 102.0 7
  463.13251 94.0 6
  464.09036 17.0 1
  464.12378 54.0 4
  465.12061 20.0 1
  491.14532 21.0 1
  503.44855 22.0 1
  523.38885 33.0 2
  608.16174 36.0 2
  608.23743 22.0 1
  608.71252 20.0 1
  609.06439 39.0 3
  609.09906 25.0 2
  609.18243 6387.0 431
//