ACCESSION: MSBNK-RIKEN-PR307031
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$SPLASH: splash10-0ue9-0009300000-ff5bad715e00c8fa3540
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  117.03657 6.0 6
  137.48235 6.0 6
  161.02132 10.0 10
  179.03499 8.0 8
  180.043 5.0 5
  191.03683 9.0 9
  203.04369 13.0 13
  205.04599 7.0 7
  221.05063 10.0 10
  245.04056 15.0 15
  283.05374 17.0 17
  295.04956 9.0 9
  296.06903 34.0 34
  297.0752 106.0 106
  298.06796 6.0 6
  298.08658 14.0 14
  307.06699 8.0 8
  311.04556 14.0 14
  311.05484 35.0 35
  321.03784 6.0 6
  323.05164 19.0 19
  324.05984 36.0 36
  324.07724 11.0 11
  325.06915 107.0 107
  326.07028 16.0 16
  327.0795 9.0 9
  335.06284 24.0 24
  337.06601 25.0 25
  339.04956 11.0 11
  339.08194 9.0 9
  341.07678 8.0 8
  351.04938 8.0 8
  352.05179 7.0 7
  352.75586 5.0 5
  353.06686 1000.0 999
  354.06766 247.0 247
  355.07169 29.0 29
  355.08633 28.0 28
  357.08444 7.0 7
  365.04889 14.0 14
  365.06967 110.0 110
  367.06143 8.0 8
  368.08267 11.0 11
  381.07684 15.0 15
  383.07455 663.0 662
  384.07773 71.0 71
  384.09192 53.0 53
  385.07321 6.0 6
  389.08331 8.0 8
  395.07343 65.0 65
  396.07892 18.0 18
  397.09583 16.0 16
  398.08856 10.0 10
  401.10342 8.0 8
  407.06561 13.0 13
  409.08102 12.0 12
  409.10132 7.0 7
  413.08493 68.0 68
  414.08243 12.0 12
  415.43155 6.0 6
  419.07959 14.0 14
  425.08331 31.0 31
  425.10016 10.0 10
  426.08859 7.0 7
  441.07071 12.0 12
  441.10782 5.0 5
  443.09476 385.0 385
  444.10007 84.0 84
  445.10239 33.0 33
  455.09335 26.0 26
  455.1105 16.0 16
  456.10648 14.0 14
  457.10989 6.0 6
  473.1113 227.0 227
  473.14215 9.0 9
  474.108 68.0 68
  475.11435 6.0 6
  475.12961 6.0 6
  485.1235 6.0 6
  486.12128 10.0 10
  503.11032 11.0 11
  515.11713 11.0 11
  515.76758 5.0 5
  545.14447 24.0 24
  563.12256 32.0 32
  563.14307 126.0 126
//