ACCESSION: MSBNK-RIKEN-PR303327
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$SMILES: OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C2OC(=CC(=O)C2=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O)C1=CC=C(O)C=C1
CH$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/t12-,13+,17-,18+,21+,22-,23-,25?,26?/m1/s1
CH$LINK: INCHIKEY TUIJPUWSXVFWSH-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 3.55055
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$SPLASH: splash10-014i-0008790000-d33f22a18dfee007d570
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
  85.0151 10.0 10
  91.0404 5.0 5
  103.03822 6.0 6
  121.02884 8.0 8
  121.03958 9.0 9
  179.04779 8.0 8
  189.03108 8.0 8
  217.0472 6.0 6
  260.60849 6.0 6
  270.02667 6.0 6
  285.65854 7.0 7
  288.10703 6.0 6
  293.08633 8.0 8
  294.05423 7.0 7
  295.03494 5.0 5
  295.05011 26.0 26
  295.06644 47.0 47
  296.01733 7.0 7
  296.04431 8.0 8
  296.06195 21.0 21
  297.06213 6.0 6
  297.07822 14.0 14
  304.07462 8.0 8
  304.73526 6.0 6
  307.04379 5.0 5
  307.06165 43.0 43
  308.06119 17.0 17
  309.07764 11.0 11
  314.5419 5.0 5
  319.06891 8.0 8
  321.06079 8.0 8
  321.0824 37.0 37
  322.07285 5.0 5
  322.08215 7.0 7
  323.10599 7.0 7
  325.05017 12.0 12
  325.06522 50.0 50
  325.077 74.0 74
  326.0665 11.0 11
  326.0827 11.0 11
  329.08157 12.0 12
  333.09378 11.0 11
  334.06934 9.0 9
  334.08084 6.0 6
  335.06711 15.0 15
  335.0993 22.0 22
  336.0675 15.0 15
  336.09735 5.0 5
  337.06824 52.0 52
  337.08249 33.0 33
  339.0795 11.0 11
  340.09805 5.0 5
  345.07257 22.0 22
  348.06863 5.0 5
  348.3931 7.0 7
  349.05206 14.0 14
  349.07278 86.0 86
  350.07886 42.0 42
  351.07016 9.0 9
  351.09256 33.0 33
  353.25894 6.0 6
  353.68698 7.0 7
  355.07877 14.0 14
  356.09686 5.0 5
  361.05167 7.0 7
  361.07373 40.0 40
  361.12003 13.0 13
  361.23279 8.0 8
  362.06265 8.0 8
  362.08282 15.0 15
  363.0795 26.0 26
  363.09946 41.0 41
  364.09323 6.0 6
  367.08377 10.0 10
  368.08575 5.0 5
  369.53836 8.0 8
  373.04718 5.0 5
  373.07559 21.0 21
  373.09607 12.0 12
  374.03979 6.0 6
  374.08981 14.0 14
  375.07202 13.0 13
  375.0918 18.0 18
  379.06485 26.0 26
  379.08078 88.0 88
  380.07535 35.0 35
  380.08856 13.0 13
  380.93988 6.0 6
  381.05984 6.0 6
  381.0762 8.0 8
  385.10489 11.0 11
  387.06607 7.0 7
  387.08447 6.0 6
  387.11514 6.0 6
  391.02194 8.0 8
  391.04306 7.0 7
  391.08414 193.0 193
  392.07806 53.0 53
  392.09805 16.0 16
  393.09866 7.0 7
  397.09033 10.0 10
  399.09988 9.0 9
  403.09094 35.0 35
  404.08304 8.0 8
  409.09186 191.0 191
  409.11938 9.0 9
  410.09082 16.0 16
  410.10327 8.0 8
  411.10834 11.0 11
  415.08331 22.0 22
  417.09689 14.0 14
  421.08536 30.0 30
  421.09662 17.0 17
  421.11771 6.0 6
  422.08411 6.0 6
  427.06079 10.0 10
  427.10516 309.0 309
  428.0563 8.0 8
  428.08743 40.0 40
  428.10049 45.0 45
  429.02716 5.0 5
  429.08554 20.0 20
  429.10727 22.0 22
  430.77109 7.0 7
  433.0817 40.0 40
  433.11447 11.0 11
  434.10132 8.0 8
  439.10297 9.0 9
  445.04694 6.0 6
  445.08609 37.0 37
  445.10791 39.0 39
  446.1091 11.0 11
  447.10138 5.0 5
  451.09503 9.0 9
  451.11752 11.0 11
  457.0976 15.0 15
  457.11237 24.0 24
  463.06503 9.0 9
  463.09055 27.0 27
  463.11584 17.0 17
  464.10352 11.0 11
  469.09589 8.0 8
  469.12292 5.0 5
  475.05179 6.0 6
  475.07675 10.0 10
  475.10028 12.0 12
  475.12631 30.0 30
  476.08002 6.0 6
  476.11533 10.0 10
  481.09705 27.0 27
  481.12134 62.0 62
  482.121 24.0 24
  487.10944 6.0 6
  492.99744 7.0 7
  493.10489 40.0 40
  494.14035 6.0 6
  499.10077 18.0 18
  499.13077 66.0 66
  500.10587 14.0 14
  500.12164 15.0 15
  501.14059 6.0 6
  511.0498 8.0 8
  511.07449 7.0 7
  511.11136 124.0 124
  511.13153 68.0 68
  511.99945 5.0 5
  512.06793 5.0 5
  512.11719 35.0 35
  512.13776 42.0 42
  513.12842 17.0 17
  518.9118 7.0 7
  529.10016 15.0 15
  529.14325 54.0 54
  530.12927 19.0 19
  530.14606 23.0 23
  530.17554 5.0 5
  531.1355 6.0 6
  531.15277 9.0 9
  532.13086 5.0 5
  532.14972 10.0 10
  547.02039 9.0 9
  547.0943 10.0 10
  547.14386 139.0 139
  548.12634 10.0 10
  548.16321 35.0 35
  549.12152 10.0 10
  550.14264 11.0 11
  565.0661 6.0 6
  565.11096 11.0 11
  565.15619 1000.0 999
//