ACCESSION: MSBNK-RIKEN-PR307041
RECORD_TITLE: NP-000004(11); 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$NAME: NP-000004(11)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: OCC1OC(C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2
CH$LINK: INCHIKEY TUIJPUWSXVFWSH-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 3.550883
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$SPLASH: splash10-03di-0005290000-c222d5f95e38936146e0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  110.04231 6.0 6
  225.05185 9.0 9
  271.04089 6.0 6
  283.05054 8.0 8
  295.06067 7.0 7
  297.07254 50.0 50
  298.07632 16.0 16
  307.05927 14.0 14
  311.05087 7.0 7
  323.06061 13.0 13
  325.07339 10.0 10
  331.2655 5.0 5
  335.05969 7.0 7
  337.06003 8.0 8
  341.06857 9.0 9
  341.08398 6.0 6
  352.05054 5.0 5
  352.07016 5.0 5
  353.06549 226.0 226
  354.06238 24.0 24
  354.07419 14.0 14
  355.05441 8.0 8
  355.07718 7.0 7
  365.06226 11.0 11
  366.0614 16.0 16
  368.09027 6.0 6
  383.07684 190.0 190
  384.08072 33.0 33
  385.08035 14.0 14
  395.07474 24.0 24
  396.0773 12.0 12
  413.09 31.0 31
  425.07812 32.0 32
  441.11533 5.0 5
  443.09534 82.0 82
  443.18671 10.0 10
  444.09964 14.0 14
  458.11578 6.0 6
  473.10901 129.0 129
  474.11484 20.0 20
  503.10941 10.0 10
  520.67413 6.0 6
  545.12323 12.0 12
  562.93622 5.0 5
  563.13794 1000.0 999
//