ACCESSION: MSBNK-RIKEN-PR307048
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$SPLASH: splash10-03di-0006290000-575022beb249aa0bc44c
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  149.03221 7.0 7
  163.03835 6.0 6
  167.0379 8.0 8
  233.04349 8.0 8
  245.04657 9.0 9
  283.05569 10.0 10
  291.06424 6.0 6
  295.05826 19.0 19
  296.06424 11.0 11
  296.99927 6.0 6
  297.07043 13.0 13
  297.08331 23.0 23
  298.07501 11.0 11
  306.05569 7.0 7
  307.06241 5.0 5
  310.05569 6.0 6
  311.05457 21.0 21
  320.07425 5.0 5
  323.05447 8.0 8
  325.05716 12.0 12
  325.07712 51.0 51
  326.07651 8.0 8
  337.06171 7.0 7
  337.07422 13.0 13
  337.08481 12.0 12
  353.06467 234.0 234
  354.05783 15.0 15
  354.07309 41.0 41
  365.06754 9.0 9
  366.07016 9.0 9
  378.08026 6.0 6
  383.06931 88.0 88
  383.08224 139.0 139
  384.07349 13.0 13
  384.08298 25.0 25
  385.07806 15.0 15
  385.09482 7.0 7
  394.89832 8.0 8
  395.08008 27.0 27
  413.08939 25.0 25
  414.09869 7.0 7
  420.07471 6.0 6
  425.07648 15.0 15
  426.09515 9.0 9
  443.09653 119.0 119
  443.12711 9.0 9
  444.09174 11.0 11
  444.10724 10.0 10
  455.09763 8.0 8
  467.10464 7.0 7
  471.09268 5.0 5
  473.11008 105.0 105
  474.11383 8.0 8
  485.09775 10.0 10
  485.11523 13.0 13
  503.1217 36.0 36
  503.13235 11.0 11
  504.12878 21.0 21
  508.68857 6.0 6
  533.12024 10.0 10
  545.12823 8.0 8
  546.13 10.0 10
  563.14093 1000.0 999
//