ACCESSION: MSBNK-RIKEN-PR307039
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$SPLASH: splash10-0ue9-0009300000-b15fb9d6d012fffc4f90
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  117.03273 12.0 12
  119.92271 6.0 6
  149.0248 5.0 5
  161.02724 8.0 8
  163.04137 10.0 10
  165.01556 7.0 7
  177.01573 8.0 8
  177.05527 7.0 7
  186.06558 6.0 6
  191.03156 11.0 11
  205.04916 8.0 8
  207.53372 5.0 5
  221.04337 16.0 16
  233.04382 11.0 11
  245.04469 9.0 9
  275.05637 5.0 5
  277.03619 7.0 7
  280.07159 5.0 5
  282.05875 8.0 8
  282.94308 5.0 5
  283.05533 21.0 21
  283.06702 8.0 8
  293.05054 6.0 6
  294.06012 7.0 7
  296.06296 29.0 29
  296.08292 5.0 5
  297.06964 34.0 34
  297.08246 45.0 45
  298.07214 12.0 12
  307.05951 15.0 15
  308.0683 5.0 5
  309.06586 11.0 11
  310.80753 12.0 12
  311.04492 32.0 32
  311.05945 48.0 48
  312.03778 6.0 6
  312.05649 12.0 12
  319.06064 8.0 8
  321.07275 7.0 7
  323.04333 21.0 21
  323.05548 50.0 50
  323.10895 6.0 6
  324.04431 5.0 5
  324.06589 37.0 37
  325.06927 68.0 68
  325.07944 31.0 31
  326.07104 20.0 20
  327.07751 11.0 11
  335.05493 44.0 44
  336.07321 7.0 7
  337.06314 18.0 18
  337.07822 18.0 18
  341.06537 17.0 17
  341.08362 11.0 11
  342.07324 9.0 9
  351.0477 16.0 16
  353.06622 1000.0 999
  354.06747 196.0 196
  355.06302 29.0 29
  355.07507 51.0 51
  356.08429 8.0 8
  365.06207 73.0 73
  365.08109 14.0 14
  366.06845 30.0 30
  377.05676 9.0 9
  381.05823 12.0 12
  383.03506 9.0 9
  383.07513 618.0 617
  384.0546 7.0 7
  384.07883 136.0 136
  385.06799 9.0 9
  385.08121 25.0 25
  386.09177 7.0 7
  395.07056 59.0 59
  395.08072 27.0 27
  395.09885 6.0 6
  396.08102 6.0 6
  397.08682 8.0 8
  398.08978 9.0 9
  398.10687 5.0 5
  407.0719 6.0 6
  413.07806 71.0 71
  414.09055 10.0 10
  415.10434 5.0 5
  419.07184 9.0 9
  425.06863 5.0 5
  425.09378 41.0 41
  426.08987 14.0 14
  427.59116 6.0 6
  437.09406 27.0 27
  438.10031 5.0 5
  443.0965 345.0 345
  444.07672 11.0 11
  444.10043 126.0 126
  445.08603 5.0 5
  445.10986 18.0 18
  455.08322 20.0 20
  455.09735 48.0 48
  458.28986 6.0 6
  473.10733 279.0 279
  474.10312 23.0 23
  474.11679 23.0 23
  475.11194 11.0 11
  485.11166 33.0 33
  503.10529 7.0 7
  515.11713 14.0 14
  516.12201 5.0 5
  546.11145 8.0 8
  546.13666 10.0 10
  549.26996 6.0 6
  563.13544 203.0 203
//