ACCESSION: MSBNK-RIKEN-PR307033
RECORD_TITLE: NP-000062(6); 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$NAME: NP-000062(6)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: OCC1OC(C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)26(40-12)16-20(34)15(25-22(36)18(32)13(7-28)39-25)19(33)14-10(30)5-11(38-24(14)16)8-1-3-9(29)4-2-8/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2
CH$LINK: INCHIKEY DRLZZQRQMWQRLZ-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 3.638367
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 563.14062914783

PK$SPLASH: splash10-03di-0014390000-4c6c0bb9967df5521210
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  117.03675 6.0 6
  191.03371 7.0 7
  201.05228 6.0 6
  221.04666 16.0 16
  233.03923 7.0 7
  238.05617 6.0 6
  268.07162 6.0 6
  283.05377 9.0 9
  295.06488 8.0 8
  296.06979 27.0 27
  297.07462 52.0 52
  298.07404 12.0 12
  307.05148 8.0 8
  311.05835 14.0 14
  324.06699 10.0 10
  325.06454 16.0 16
  325.07602 29.0 29
  326.07458 14.0 14
  337.07419 7.0 7
  353.06555 200.0 200
  354.06778 49.0 49
  355.07086 16.0 16
  365.05139 5.0 5
  365.07019 25.0 25
  366.06635 6.0 6
  383.07492 112.0 112
  384.07632 26.0 26
  384.09158 16.0 16
  395.07193 9.0 9
  413.08264 11.0 11
  414.08954 12.0 12
  443.09647 146.0 146
  443.12909 7.0 7
  444.10291 29.0 29
  445.10431 7.0 7
  455.09195 16.0 16
  456.08038 5.0 5
  473.10709 86.0 86
  474.10992 14.0 14
  474.12595 17.0 17
  515.12012 6.0 6
  545.12805 11.0 11
  545.15295 5.0 5
  546.14069 10.0 10
  563.13892 1000.0 999
//