ACCESSION: MSBNK-RIKEN-PR308788
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 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 4.48
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 607.16684

PK$SPLASH: splash10-052b-0091005000-abb20c8812723d4c7e1e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  79.63867 20.0 3
  107.01137 31.0 5
  122.00124 45.0 7
  148.66502 29.0 4
  152.06065 30.0 4
  157.28867 27.0 4
  161.81 23.0 3
  200.04944 21.0 3
  260.83685 32.0 5
  269.94498 27.0 4
  283.07495 18.0 3
  284.03299 1474.0 217
  285.03467 421.0 62
  286.03046 46.0 7
  288.29846 19.0 3
  289.30734 23.0 3
  299.05524 6772.0 999
  300.05948 957.0 141
  301.06543 141.0 21
  301.51987 19.0 3
  306.04019 20.0 3
  306.05582 41.0 6
  311.04791 20.0 3
  320.2565 30.0 4
  335.06308 20.0 3
  338.03891 29.0 4
  341.06644 85.0 13
  342.07294 25.0 4
  371.06979 24.0 4
  429.05768 18.0 3
  443.09958 40.0 6
  462.11255 36.0 5
  487.11591 65.0 10
  491.88708 20.0 3
  547.67926 23.0 3
  566.43469 18.0 3
  607.16827 5840.0 862
//