ACCESSION: MSBNK-RIKEN-PR307080
RECORD_TITLE: NP-000002(10); 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$NAME: NP-000002(10)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
CH$LINK: INCHIKEY FIAAVMJLAGNUKW-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 3.3031
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 593.15119384783

PK$SPLASH: splash10-0002-0395000000-148934e74ec308f4a597
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  71.01675 14.0 14
  85.02769 16.0 16
  87.69469 14.0 14
  89.0236 14.0 14
  93.03228 11.0 11
  105.06759 12.0 12
  107.01128 11.0 11
  117.03301 156.0 156
  118.03474 17.0 17
  119.03717 14.0 14
  119.04665 12.0 12
  133.02533 12.0 12
  134.07178 12.0 12
  135.03641 13.0 13
  135.04585 68.0 68
  137.02473 10.0 10
  137.22575 12.0 12
  143.0563 16.0 16
  145.02629 30.0 30
  147.03862 37.0 37
  147.05165 14.0 14
  149.02451 12.0 12
  158.03253 17.0 17
  160.05798 28.0 28
  161.01993 63.0 63
  161.0274 27.0 27
  161.05585 23.0 23
  162.03194 20.0 20
  163.03278 43.0 43
  163.04247 18.0 18
  164.04445 14.0 14
  171.04008 16.0 16
  173.02394 10.0 10
  173.05733 12.0 12
  177.05655 110.0 110
  179.0262 15.0 15
  179.04022 17.0 17
  182.0437 14.0 14
  183.07623 14.0 14
  184.04753 12.0 12
  185.0231 14.0 14
  185.06169 13.0 13
  186.03722 11.0 11
  187.04364 17.0 17
  189.0195 16.0 16
  189.04958 12.0 12
  189.18347 19.0 19
  191.03151 35.0 35
  191.03998 20.0 20
  197.05511 16.0 16
  197.09824 13.0 13
  199.04033 10.0 10
  202.02658 16.0 16
  203.03271 57.0 57
  204.03601 10.0 10
  205.04752 29.0 29
  206.07164 16.0 16
  207.04663 32.0 32
  210.07047 13.0 13
  215.03195 19.0 19
  217.03804 16.0 16
  217.05334 30.0 30
  218.05615 23.0 23
  219.06265 14.0 14
  224.08429 28.0 28
  225.04817 29.0 29
  227.04524 19.0 19
  233.04286 38.0 38
  236.06624 10.0 10
  241.0479 14.0 14
  243.05904 12.0 12
  246.04233 17.0 17
  246.0576 13.0 13
  251.04971 11.0 11
  251.0665 47.0 47
  252.0761 15.0 15
  253.07422 46.0 46
  253.09123 13.0 13
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  255.07083 15.0 15
  255.08147 17.0 17
  266.04941 13.0 13
  267.06354 12.0 12
  268.06763 43.0 43
  268.0885 17.0 17
  269.04315 29.0 29
  269.07892 13.0 13
  277.05069 10.0 10
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  278.05658 16.0 16
  279.05042 10.0 10
  279.06027 32.0 32
  281.05304 13.0 13
  282.05554 122.0 122
  282.09103 12.0 12
  283.05908 134.0 134
  283.0744 18.0 18
  284.04507 12.0 12
  284.0654 13.0 13
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  293.0787 56.0 56
  294.04541 43.0 43
  295.05762 211.0 211
  295.0766 12.0 12
  295.86829 18.0 18
  296.07059 332.0 332
  297.07642 1000.0 999
  298.06372 34.0 34
  298.08514 209.0 209
  298.46091 16.0 16
  299.09 18.0 18
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  303.98257 12.0 12
  305.03726 27.0 27
  305.05435 14.0 14
  306.04398 12.0 12
  307.07059 73.0 73
  308.06903 22.0 22
  309.0741 54.0 54
  309.08554 26.0 26
  310.07556 36.0 36
  311.05716 78.0 78
  320.06204 14.0 14
  321.03409 12.0 12
  322.09308 17.0 17
  323.05414 37.0 37
  323.10709 11.0 11
  324.05725 42.0 42
  324.07257 20.0 20
  324.20874 14.0 14
  324.23047 13.0 13
  325.05762 38.0 38
  325.0705 130.0 130
  326.0704 16.0 16
  326.09686 12.0 12
  327.07361 13.0 13
  335.05707 67.0 67
  335.06943 24.0 24
  336.05814 25.0 25
  337.06592 69.0 69
  338.06882 56.0 56
  339.07571 13.0 13
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  349.05371 24.0 24
  351.0538 12.0 12
  352.06873 12.0 12
  353.06091 219.0 219
  353.07797 39.0 39
  353.37839 10.0 10
  354.04599 16.0 16
  354.08539 12.0 12
  364.07117 13.0 13
  365.05344 28.0 28
  365.06848 86.0 86
  366.0593 21.0 21
  376.04901 15.0 15
  378.07364 12.0 12
  383.07654 203.0 203
  384.07135 16.0 16
  395.07825 10.0 10
  396.0816 12.0 12
  396.90765 21.0 21
  397.08533 13.0 13
//