ACCESSION: MSBNK-RIKEN-PR307035
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$SPLASH: splash10-0ue9-0009300000-31e9555a16b4fdc8972e
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  135.04347 13.0 13
  149.02216 7.0 7
  161.02307 15.0 15
  178.13306 5.0 5
  187.04024 9.0 9
  191.04279 8.0 8
  203.03552 8.0 8
  229.01163 6.0 6
  233.04115 12.0 12
  245.04285 10.0 10
  259.05972 7.0 7
  263.05316 6.0 6
  268.07318 5.0 5
  268.08292 5.0 5
  296.06644 21.0 21
  296.08087 9.0 9
  297.05759 14.0 14
  297.07883 68.0 68
  297.38495 5.0 5
  298.07452 13.0 13
  309.07156 7.0 7
  311.0582 44.0 44
  311.07251 11.0 11
  321.03046 5.0 5
  321.04694 7.0 7
  323.05157 24.0 24
  323.06232 15.0 15
  324.0564 19.0 19
  324.06717 20.0 20
  325.06216 17.0 17
  325.07431 77.0 77
  329.23715 5.0 5
  329.27878 6.0 6
  333.07822 6.0 6
  334.11942 8.0 8
  335.04651 11.0 11
  335.06168 9.0 9
  335.08801 5.0 5
  337.064 29.0 29
  338.06488 8.0 8
  341.06711 16.0 16
  342.06024 6.0 6
  351.04715 8.0 8
  351.06924 8.0 8
  353.06638 1000.0 999
  354.0675 170.0 170
  354.09131 15.0 15
  355.05792 15.0 15
  355.08148 43.0 43
  356.07303 9.0 9
  365.06284 59.0 59
  366.06445 36.0 36
  366.08252 10.0 10
  367.05972 11.0 11
  367.07761 12.0 12
  381.0614 15.0 15
  383.07623 592.0 591
  384.0773 98.0 98
  384.08841 36.0 36
  385.07269 27.0 27
  385.0842 9.0 9
  393.05658 6.0 6
  395.07812 77.0 77
  395.13168 6.0 6
  396.08185 8.0 8
  397.07733 12.0 12
  401.08942 6.0 6
  407.08521 6.0 6
  407.10184 9.0 9
  413.07797 40.0 40
  413.09448 35.0 35
  414.09155 11.0 11
  414.11795 8.0 8
  425.07501 15.0 15
  425.09198 18.0 18
  426.0809 14.0 14
  428.10468 6.0 6
  437.07657 8.0 8
  443.09677 440.0 440
  444.10733 77.0 77
  445.10245 16.0 16
  455.09711 66.0 66
  458.16537 6.0 6
  473.10794 226.0 226
  474.09824 49.0 49
  474.11954 44.0 44
  474.1423 9.0 9
  485.09805 12.0 12
  485.11563 21.0 21
  486.11154 7.0 7
  487.12415 7.0 7
  488.11688 6.0 6
  515.1084 8.0 8
  515.12286 11.0 11
  517.14532 7.0 7
  527.11145 8.0 8
  545.11475 8.0 8
  563.14008 126.0 126
  563.31537 6.0 6
//