ACCESSION: MSBNK-RIKEN-PR303386
RECORD_TITLE: NP-006989(12); 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$NAME: NP-006989(12)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13?,17-,18?,21+,22?,23-,24?,26+,27?/m1/s1
CH$LINK: INCHIKEY ZLPSOQFIIQIIAX-FCSQLNSJSA-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 3.100167
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 611.1606613

PK$SPLASH: splash10-03kc-0019000000-4111fc0085c3d2595626
PK$NUM_PEAK: 371
PK$PEAK: m/z int. rel.int.
  70.16083 15.0 15
  81.03507 16.0 16
  82.81118 17.0 17
  85.03046 54.0 54
  109.02381 19.0 19
  110.0325 26.0 26
  115.05801 15.0 15
  117.06841 29.0 29
  133.02292 16.0 16
  135.02939 24.0 24
  135.08305 16.0 16
  137.02466 207.0 207
  139.04306 23.0 23
  145.02415 18.0 18
  159.0444 34.0 34
  161.02931 40.0 40
  161.05742 15.0 15
  163.00058 35.0 35
  165.00787 14.0 14
  173.02235 35.0 35
  173.03224 21.0 21
  177.01675 27.0 27
  177.02426 17.0 17
  179.02196 23.0 23
  179.03705 47.0 47
  185.05676 24.0 24
  187.03665 18.0 18
  187.04977 30.0 30
  189.0136 162.0 162
  190.0238 63.0 63
  190.03763 19.0 19
  191.032 33.0 33
  191.04129 21.0 21
  193.86453 20.0 20
  197.50989 16.0 16
  199.03441 29.0 29
  200.99837 15.0 15
  201.00832 37.0 37
  201.0173 15.0 15
  201.05826 20.0 20
  202.07904 15.0 15
  203.03308 206.0 206
  205.06194 19.0 19
  207.02786 19.0 19
  208.04414 27.0 27
  208.09245 16.0 16
  208.72916 20.0 20
  209.82233 33.0 33
  211.04047 41.0 41
  213.06033 19.0 19
  215.03009 44.0 44
  217.03618 15.0 15
  217.05135 24.0 24
  218.89679 16.0 16
  219.0204 22.0 22
  219.03595 35.0 35
  219.05151 17.0 17
  219.85463 14.0 14
  220.0323 16.0 16
  221.03499 16.0 16
  221.0547 14.0 14
  225.06209 17.0 17
  226.95264 19.0 19
  227.03941 35.0 35
  229.04781 20.0 20
  229.06085 25.0 25
  231.02159 19.0 19
  232.0549 25.0 25
  234.04446 29.0 29
  237.05939 23.0 23
  239.02083 38.0 38
  239.03195 34.0 34
  239.06168 23.0 23
  239.53864 30.0 30
  241.04323 23.0 23
  241.05878 16.0 16
  243.02383 18.0 18
  243.03905 17.0 17
  243.06476 29.0 29
  245.02292 23.0 23
  247.02376 19.0 19
  249.06525 29.0 29
  251.07076 17.0 17
  252.04204 23.0 23
  253.05621 38.0 38
  254.99199 23.0 23
  255.02574 77.0 77
  255.06575 38.0 38
  256.03882 21.0 21
  256.5423 15.0 15
  257.04416 37.0 37
  257.05533 26.0 26
  258.05133 19.0 19
  261.02676 16.0 16
  264.0842 15.0 15
  267.02438 33.0 33
  267.06268 19.0 19
  268.07483 25.0 25
  269.06003 35.0 35
  270.05475 15.0 15
  271.0083 36.0 36
  271.05731 47.0 47
  273.02289 19.0 19
  273.03171 20.0 20
  273.06552 16.0 16
  278.0535 18.0 18
  280.07104 16.0 16
  281.03305 14.0 14
  282.04041 36.0 36
  282.06287 19.0 19
  283.04453 23.0 23
  283.05997 38.0 38
  284.05441 16.0 16
  284.06766 49.0 49
  285.01245 14.0 14
  285.03479 31.0 31
  285.04654 17.0 17
  286.03586 16.0 16
  286.5575 22.0 22
  289.05222 27.0 27
  289.10919 17.0 17
  290.05035 24.0 24
  290.0607 25.0 25
  293.0365 17.0 17
  294.05313 52.0 52
  295.05835 51.0 51
  295.06921 71.0 71
  295.1142 25.0 25
  296.06866 59.0 59
  296.08218 15.0 15
  297.0593 28.0 28
  297.07523 108.0 108
  298.04974 16.0 16
  298.0863 29.0 29
  299.03366 25.0 25
  299.05457 90.0 90
  299.07373 52.0 52
  300.06604 15.0 15
  301.06769 20.0 20
  303.06165 27.0 27
  306.05035 15.0 15
  307.06067 64.0 64
  308.06314 36.0 36
  308.07571 34.0 34
  309.04205 66.0 66
  309.064 16.0 16
  309.07651 47.0 47
  310.04642 527.0 526
  311.02283 51.0 51
  311.03918 136.0 136
  311.05582 1000.0 999
  311.08575 78.0 78
  311.10471 19.0 19
  312.05399 97.0 97
  312.06607 207.0 207
  312.60745 19.0 19
  312.77463 14.0 14
  313.05502 34.0 34
  313.06943 178.0 178
  314.0632 23.0 23
  314.07504 48.0 48
  319.05576 25.0 25
  321.06915 52.0 52
  321.08337 58.0 58
  322.98383 21.0 21
  323.01468 24.0 24
  323.05521 532.0 531
  323.09015 37.0 37
  324.05637 365.0 365
  324.07877 52.0 52
  324.58768 14.0 14
  325.04193 25.0 25
  325.07455 160.0 160
  325.09625 17.0 17
  325.11099 37.0 37
  325.77322 32.0 32
  326.07138 46.0 46
  327.06976 34.0 34
  329.05734 49.0 49
  329.06873 20.0 20
  330.07788 19.0 19
  331.05072 23.0 23
  331.06735 14.0 14
  331.10165 15.0 15
  333.06757 37.0 37
  333.0849 40.0 40
  334.06763 31.0 31
  335.01825 20.0 20
  335.05585 150.0 150
  335.07059 38.0 38
  335.88773 16.0 16
  336.03775 14.0 14
  336.0592 35.0 35
  336.07077 55.0 55
  336.10571 29.0 29
  337.01514 26.0 26
  337.03992 38.0 38
  337.05832 173.0 173
  337.0748 314.0 314
  337.0928 34.0 34
  338.0582 80.0 80
  338.07617 265.0 265
  338.08902 58.0 58
  339.06366 15.0 15
  339.08817 235.0 235
  339.67462 23.0 23
  340.05145 16.0 16
  340.0654 69.0 69
  340.08121 26.0 26
  340.09311 36.0 36
  341.061 692.0 691
  341.07153 333.0 333
  342.05569 103.0 103
  342.07413 84.0 84
  342.08798 52.0 52
  343.05051 27.0 27
  343.069 63.0 63
  343.08337 49.0 49
  344.06201 15.0 15
  344.07947 15.0 15
  345.01651 19.0 19
  345.05457 19.0 19
  345.07999 19.0 19
  345.26373 19.0 19
  346.07761 37.0 37
  347.05496 29.0 29
  347.07587 18.0 18
  347.08975 23.0 23
  347.11359 14.0 14
  349.06772 95.0 95
  349.08771 20.0 20
  349.10303 28.0 28
  349.11697 22.0 22
  349.69482 15.0 15
  350.07327 123.0 123
  350.19724 14.0 14
  351.05499 56.0 56
  351.08258 159.0 159
  351.09625 148.0 148
  351.43427 15.0 15
  352.06058 43.0 43
  352.08441 31.0 31
  352.97302 19.0 19
  353.03207 40.0 40
  353.05688 273.0 273
  353.07031 307.0 307
  353.10352 55.0 55
  353.20862 15.0 15
  354.05264 44.0 44
  354.06509 156.0 156
  354.10529 19.0 19
  355.05405 88.0 88
  355.08704 21.0 21
  359.05203 27.0 27
  361.06314 22.0 22
  361.08231 14.0 14
  363.05249 15.0 15
  363.07477 60.0 60
  363.09109 86.0 86
  364.05984 24.0 24
  364.08157 15.0 15
  364.09903 56.0 56
  365.05554 109.0 109
  365.06833 107.0 107
  365.08801 23.0 23
  365.10614 28.0 28
  366.06546 114.0 114
  366.08322 35.0 35
  367.02856 24.0 24
  367.05548 44.0 44
  367.07495 103.0 103
  367.08569 153.0 153
  367.10349 51.0 51
  367.82492 14.0 14
  368.06824 31.0 31
  368.09778 83.0 83
  369.08945 38.0 38
  373.07224 94.0 94
  374.07074 20.0 20
  374.0892 21.0 21
  375.07913 42.0 42
  375.1033 20.0 20
  377.04813 31.0 31
  377.05893 73.0 73
  377.07501 124.0 124
  377.10263 65.0 65
  377.11639 19.0 19
  378.07596 92.0 92
  378.62161 26.0 26
  379.01074 23.0 23
  379.03586 34.0 34
  379.06522 80.0 80
  379.09402 27.0 27
  380.0311 14.0 14
  380.11871 24.0 24
  380.16858 16.0 16
  381.05646 27.0 27
  381.08612 71.0 71
  381.09869 189.0 189
  382.10687 43.0 43
  383.0564 15.0 15
  383.0824 59.0 59
  383.12097 14.0 14
  384.08768 17.0 17
  387.05472 52.0 52
  387.07599 29.0 29
  387.09885 21.0 21
  389.04901 29.0 29
  389.0668 137.0 137
  390.07135 77.0 77
  391.06943 102.0 102
  391.08099 114.0 114
  391.09708 119.0 119
  391.45752 31.0 31
  392.05145 18.0 18
  393.03494 24.0 24
  393.0856 19.0 19
  394.0546 24.0 24
  394.10434 16.0 16
  395.03455 25.0 25
  395.05151 63.0 63
  395.07706 131.0 131
  396.07181 67.0 67
  400.05103 16.0 16
  400.45004 26.0 26
  401.04803 50.0 50
  401.08136 44.0 44
  402.061 16.0 16
  402.08032 35.0 35
  402.10123 15.0 15
  403.09061 79.0 79
  404.10278 16.0 16
  405.02652 20.0 20
  405.09897 46.0 46
  406.73944 25.0 25
  407.07761 164.0 164
  407.11029 19.0 19
  408.09247 32.0 32
  411.09692 17.0 17
  415.07922 49.0 49
  417.09128 33.0 33
  419.04218 14.0 14
  419.0705 81.0 81
  419.08447 77.0 77
  419.1011 17.0 17
  420.05814 47.0 47
  420.0806 31.0 31
  425.08978 27.0 27
  425.11276 19.0 19
  429.10464 18.0 18
  430.07013 20.0 20
  431.06168 17.0 17
  431.07858 23.0 23
  431.09198 18.0 18
  432.07401 21.0 21
  433.08051 16.0 16
  433.14078 14.0 14
  434.1037 18.0 18
  437.09534 19.0 19
  438.08197 24.0 24
  439.10815 24.0 24
  443.08496 21.0 21
  447.11322 19.0 19
  451.10681 14.0 14
  457.08075 15.0 15
  457.0903 35.0 35
  463.10757 18.0 18
  475.10483 15.0 15
  492.09814 15.0 15
  509.10919 27.0 27
  513.11505 17.0 17
//