ACCESSION: MSBNK-RIKEN-PR307036
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$SPLASH: splash10-0002-0494000000-5224d3b20f06c1b9d220
PK$NUM_PEAK: 301
PK$PEAK: m/z int. rel.int.
  71.01437 9.0 9
  83.0128 12.0 12
  85.02858 9.0 9
  91.01474 10.0 10
  91.05367 11.0 11
  93.03255 24.0 24
  95.01315 19.0 19
  100.02309 8.0 8
  101.03561 11.0 11
  103.05159 14.0 14
  103.85238 8.0 8
  107.00851 11.0 11
  111.00404 8.0 8
  117.03353 146.0 146
  118.0389 16.0 16
  119.04939 61.0 61
  120.01727 9.0 9
  121.02982 17.0 17
  124.38261 11.0 11
  129.79047 8.0 8
  131.04999 24.0 24
  133.0365 11.0 11
  133.05859 9.0 9
  133.06601 9.0 9
  135.04457 140.0 140
  135.28326 8.0 8
  136.04057 9.0 9
  136.2253 7.0 7
  137.02434 9.0 9
  139.03992 10.0 10
  143.04199 9.0 9
  145.02457 11.0 11
  145.03256 34.0 34
  146.03221 9.0 9
  147.03897 10.0 10
  147.04883 8.0 8
  147.08664 9.0 9
  148.0139 10.0 10
  148.05093 17.0 17
  149.01543 11.0 11
  149.02509 28.0 28
  149.05948 25.0 25
  150.02438 20.0 20
  151.04456 12.0 12
  155.05096 9.0 9
  159.04478 69.0 69
  160.01572 8.0 8
  160.0475 9.0 9
  161.02438 157.0 157
  161.06055 38.0 38
  162.0228 9.0 9
  162.03194 9.0 9
  163.03389 32.0 32
  163.04321 36.0 36
  163.0802 21.0 21
  165.04155 8.0 8
  166.9102 7.0 7
  168.0601 10.0 10
  169.05775 12.0 12
  171.04243 9.0 9
  173.02463 12.0 12
  173.05814 8.0 8
  174.81955 7.0 7
  175.03998 62.0 62
  175.05247 17.0 17
  175.09445 7.0 7
  175.16005 7.0 7
  176.0341 11.0 11
  176.04926 8.0 8
  177.01712 16.0 16
  177.05537 54.0 54
  177.5538 9.0 9
  178.01967 19.0 19
  178.02917 15.0 15
  178.05363 10.0 10
  179.0349 32.0 32
  179.0472 7.0 7
  179.06927 10.0 10
  181.0262 8.0 8
  183.08305 7.0 7
  185.01627 11.0 11
  185.96487 8.0 8
  186.0351 12.0 12
  186.57341 7.0 7
  187.04457 8.0 8
  187.82407 9.0 9
  189.02075 47.0 47
  189.04099 8.0 8
  189.04996 8.0 8
  190.01753 10.0 10
  190.03822 9.0 9
  191.0302 68.0 68
  191.03931 46.0 46
  192.0388 8.0 8
  195.04865 8.0 8
  196.04356 18.0 18
  197.05388 23.0 23
  197.06488 11.0 11
  199.00613 9.0 9
  199.03685 35.0 35
  199.07036 8.0 8
  201.0219 8.0 8
  203.02127 15.0 15
  203.03337 71.0 71
  204.21275 8.0 8
  205.01518 32.0 32
  205.04225 9.0 9
  205.05661 14.0 14
  207.08569 15.0 15
  208.06563 11.0 11
  208.07681 13.0 13
  209.05637 12.0 12
  209.06883 18.0 18
  209.08911 13.0 13
  210.06656 7.0 7
  210.08232 10.0 10
  211.07487 8.0 8
  213.04967 11.0 11
  215.03537 14.0 14
  215.07153 18.0 18
  217.00523 12.0 12
  217.01956 18.0 18
  217.04834 7.0 7
  218.05534 16.0 16
  219.02881 8.0 8
  220.02655 10.0 10
  221.03578 20.0 20
  221.04648 14.0 14
  223.07893 20.0 20
  224.0457 8.0 8
  224.08307 9.0 9
  224.09093 9.0 9
  225.05782 23.0 23
  225.09628 29.0 29
  226.09892 11.0 11
  227.03905 7.0 7
  227.06479 11.0 11
  228.54832 8.0 8
  230.02304 9.0 9
  233.04089 16.0 16
  233.05971 21.0 21
  234.05717 9.0 9
  235.02766 8.0 8
  235.04112 8.0 8
  236.04694 9.0 9
  237.04211 19.0 19
  237.06317 43.0 43
  237.09656 21.0 21
  238.0513 10.0 10
  238.05905 7.0 7
  238.74623 12.0 12
  239.0654 11.0 11
  239.07356 17.0 17
  240.04472 16.0 16
  241.08766 8.0 8
  244.03482 12.0 12
  245.05006 25.0 25
  250.09671 8.0 8
  251.08104 34.0 34
  252.07658 8.0 8
  252.0928 11.0 11
  253.05205 9.0 9
  253.09079 44.0 44
  254.05339 17.0 17
  255.06052 12.0 12
  257.05042 8.0 8
  259.06409 12.0 12
  262.37164 8.0 8
  263.05588 8.0 8
  263.06638 8.0 8
  263.0777 14.0 14
  264.05557 10.0 10
  264.07492 9.0 9
  265.05566 10.0 10
  265.08624 8.0 8
  266.05304 7.0 7
  267.0621 49.0 49
  267.07819 7.0 7
  268.05869 17.0 17
  268.07425 50.0 50
  268.08392 39.0 39
  268.65872 7.0 7
  269.06287 17.0 17
  269.07651 18.0 18
  273.03519 8.0 8
  274.836 8.0 8
  275.05814 13.0 13
  278.06387 8.0 8
  279.06339 32.0 32
  279.08011 14.0 14
  280.07367 16.0 16
  281.04184 19.0 19
  281.05096 35.0 35
  281.08917 28.0 28
  282.04868 136.0 136
  282.06262 74.0 74
  282.07733 6.0 6
  282.37033 13.0 13
  283.06161 161.0 161
  283.08044 8.0 8
  284.06415 38.0 38
  284.08008 11.0 11
  285.06497 7.0 7
  286.07904 10.0 10
  291.08255 17.0 17
  293.03622 20.0 20
  293.04755 7.0 7
  293.09195 13.0 13
  293.72543 12.0 12
  294.04825 36.0 36
  294.05948 14.0 14
  295.0618 205.0 205
  296.06415 254.0 254
  296.07791 74.0 74
  296.12531 8.0 8
  296.26529 11.0 11
  297.07532 1000.0 999
  297.11664 8.0 8
  298.07581 159.0 159
  298.10001 9.0 9
  298.55161 8.0 8
  299.07669 44.0 44
  301.69293 8.0 8
  302.41278 10.0 10
  303.06586 20.0 20
  305.04327 10.0 10
  306.03442 8.0 8
  306.05609 8.0 8
  307.05786 52.0 52
  307.07385 64.0 64
  308.02213 17.0 17
  308.06265 27.0 27
  309.02942 7.0 7
  309.06549 48.0 48
  309.07697 154.0 154
  310.0502 11.0 11
  310.06332 12.0 12
  310.07748 17.0 17
  310.0932 18.0 18
  311.04193 18.0 18
  311.05386 79.0 79
  311.07898 7.0 7
  313.04752 8.0 8
  319.04935 7.0 7
  321.06616 17.0 17
  321.08606 12.0 12
  322.04834 27.0 27
  323.05255 145.0 145
  323.07047 15.0 15
  323.89621 9.0 9
  324.05444 38.0 38
  324.07736 16.0 16
  325.07205 234.0 234
  326.0723 32.0 32
  326.38531 7.0 7
  329.57965 8.0 8
  331.05002 7.0 7
  332.64676 8.0 8
  333.02057 7.0 7
  333.0311 9.0 9
  334.11929 7.0 7
  335.06067 49.0 49
  335.08148 8.0 8
  337.06845 56.0 56
  337.07788 21.0 21
  338.07449 10.0 10
  338.08569 10.0 10
  338.17606 8.0 8
  345.46664 8.0 8
  347.05933 7.0 7
  348.05472 7.0 7
  349.08054 11.0 11
  350.06268 17.0 17
  351.04785 11.0 11
  351.07663 10.0 10
  353.0549 46.0 46
  353.06961 107.0 107
  354.07364 62.0 62
  355.08347 31.0 31
  356.07095 8.0 8
  361.06628 9.0 9
  361.08093 11.0 11
  362.07104 8.0 8
  364.04089 8.0 8
  365.06561 44.0 44
  365.07687 21.0 21
  365.715 8.0 8
  366.06177 29.0 29
  367.06903 11.0 11
  368.06537 8.0 8
  377.05566 9.0 9
  378.06241 7.0 7
  381.05521 7.0 7
  383.05667 8.0 8
  383.07544 42.0 42
  384.08365 20.0 20
  395.08536 15.0 15
  396.07059 10.0 10
  411.08258 9.0 9
  461.86853 8.0 8
  467.09393 8.0 8
//