ACCESSION: MSBNK-RIKEN-PR303304
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$SMILES: OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$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/t12-,13+,17-,18+,21+,22-,23-,25?,26?/m1/s1
CH$LINK: INCHIKEY DRLZZQRQMWQRLZ-FBMRRHFKSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.6386
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 565.155182

PK$SPLASH: splash10-016s-0009870000-88d815f083a0ff3c34b6
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  85.02783 6.0 6
  107.04925 5.0 5
  140.90167 7.0 7
  187.03462 7.0 7
  191.03004 5.0 5
  235.0464 8.0 8
  240.56651 6.0 6
  267.06732 8.0 8
  282.17233 8.0 8
  283.07126 10.0 10
  294.03867 11.0 11
  295.03021 6.0 6
  295.04745 17.0 17
  295.05884 34.0 34
  295.07071 41.0 41
  295.08295 17.0 17
  296.0564 16.0 16
  296.07074 9.0 9
  298.65329 5.0 5
  303.03696 7.0 7
  307.05347 75.0 75
  307.07565 13.0 13
  308.07025 12.0 12
  309.04404 6.0 6
  309.06866 11.0 11
  309.0802 9.0 9
  313.07092 9.0 9
  317.17145 6.0 6
  319.05676 8.0 8
  320.07455 8.0 8
  321.08124 22.0 22
  322.07767 7.0 7
  322.09747 9.0 9
  323.04846 9.0 9
  323.08844 13.0 13
  323.10101 20.0 20
  325.07196 193.0 193
  325.08331 72.0 72
  326.0448 7.0 7
  326.07275 21.0 21
  326.08597 9.0 9
  333.08316 18.0 18
  334.09985 7.0 7
  335.04288 6.0 6
  335.09088 27.0 27
  335.1026 10.0 10
  337.06223 66.0 66
  337.07574 54.0 54
  338.07513 20.0 20
  340.0975 6.0 6
  347.04697 11.0 11
  347.09119 23.0 23
  348.11993 7.0 7
  349.0654 101.0 101
  349.09644 12.0 12
  349.11444 11.0 11
  350.05075 6.0 6
  350.07736 15.0 15
  351.0853 49.0 49
  351.09973 33.0 33
  352.06802 8.0 8
  352.09396 8.0 8
  355.07541 20.0 20
  355.0932 27.0 27
  356.0903 13.0 13
  356.10809 5.0 5
  361.03857 15.0 15
  361.06189 13.0 13
  361.07657 27.0 27
  362.07132 8.0 8
  363.09094 21.0 21
  364.07925 15.0 15
  365.10638 30.0 30
  367.04892 6.0 6
  367.06723 13.0 13
  368.0817 8.0 8
  371.09244 6.0 6
  371.10446 5.0 5
  373.08841 8.0 8
  375.03717 6.0 6
  375.09113 32.0 32
  377.06766 13.0 13
  379.0466 16.0 16
  379.06625 68.0 68
  379.0835 233.0 233
  380.03049 7.0 7
  380.06757 20.0 20
  380.08206 71.0 71
  380.09885 16.0 16
  380.98819 5.0 5
  381.07092 9.0 9
  381.09158 5.0 5
  381.37015 5.0 5
  385.05875 7.0 7
  385.12595 5.0 5
  387.0712 6.0 6
  387.08362 14.0 14
  391.07886 38.0 38
  391.09366 60.0 60
  391.77649 9.0 9
  392.08282 26.0 26
  393.10696 6.0 6
  397.08463 98.0 98
  397.0968 120.0 120
  397.11969 17.0 17
  398.08481 14.0 14
  398.10175 22.0 22
  399.08932 5.0 5
  399.10941 8.0 8
  401.23837 6.0 6
  402.08948 8.0 8
  403.04929 7.0 7
  403.06744 13.0 13
  403.08893 60.0 60
  404.07098 9.0 9
  404.10263 6.0 6
  405.10373 11.0 11
  406.08801 17.0 17
  406.1149 17.0 17
  409.07889 32.0 32
  409.10043 64.0 64
  410.08829 10.0 10
  410.10507 25.0 25
  410.13559 6.0 6
  411.08176 8.0 8
  413.54407 8.0 8
  415.069 19.0 19
  415.09964 27.0 27
  415.11588 16.0 16
  416.10486 13.0 13
  417.10287 14.0 14
  419.11661 16.0 16
  420.10498 6.0 6
  421.06281 10.0 10
  421.08276 48.0 48
  421.11588 9.0 9
  422.09006 12.0 12
  423.09592 8.0 8
  427.06747 7.0 7
  427.09628 76.0 76
  428.08347 11.0 11
  428.10321 21.0 21
  429.09698 14.0 14
  429.1153 8.0 8
  433.08969 74.0 74
  434.07681 9.0 9
  434.09662 40.0 40
  435.11621 8.0 8
  439.10675 39.0 39
  440.10092 9.0 9
  445.09268 91.0 91
  445.13336 7.0 7
  446.10068 29.0 29
  446.12503 10.0 10
  451.08542 25.0 25
  451.10025 24.0 24
  451.1174 37.0 37
  452.08966 11.0 11
  452.10736 31.0 31
  453.1041 6.0 6
  457.05975 20.0 20
  457.09155 46.0 46
  457.11508 113.0 113
  458.11917 56.0 56
  458.24069 7.0 7
  459.1348 14.0 14
  461.11249 8.0 8
  463.08972 18.0 18
  463.11526 7.0 7
  465.13608 12.0 12
  468.56326 5.0 5
  469.09988 60.0 60
  469.12042 77.0 77
  470.1113 51.0 51
  471.12265 10.0 10
  475.10168 39.0 39
  476.10501 7.0 7
  481.1116 88.0 88
  482.11295 18.0 18
  482.13379 14.0 14
  483.13519 7.0 7
  493.05249 6.0 6
  493.09042 27.0 27
  493.11237 32.0 32
  493.13464 32.0 32
  494.09531 10.0 10
  494.11459 13.0 13
  499.11844 134.0 134
  500.1174 36.0 36
  500.14005 10.0 10
  501.12839 6.0 6
  511.12146 128.0 128
  512.12317 12.0 12
  512.14099 18.0 18
  529.12769 102.0 102
  529.14758 46.0 46
  530.12384 31.0 31
  531.98163 6.0 6
  547.12415 79.0 79
  547.14697 318.0 318
  548.09564 7.0 7
  548.13843 86.0 86
  548.16577 36.0 36
  548.17865 15.0 15
  549.15674 14.0 14
  565.08997 25.0 25
  565.15436 1000.0 999
  565.26923 6.0 6
  565.31927 5.0 5
//