ACCESSION: MSBNK-RIKEN-PR307155
RECORD_TITLE: NP-000286(7); 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$NAME: NP-000286(7)
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-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 3.582367
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 447.09328504783

PK$SPLASH: splash10-004j-0149300000-86960912df8ab57deef0
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  119.01623 11.0 11
  131.04559 15.0 15
  133.02904 35.0 35
  135.04001 14.0 14
  150.02855 11.0 11
  151.01251 22.0 22
  151.03696 13.0 13
  159.04688 10.0 10
  162.99857 21.0 21
  163.03557 24.0 24
  164.04474 13.0 13
  165.01732 11.0 11
  166.02649 13.0 13
  172.09073 30.0 30
  173.02411 19.0 19
  175.0367 9.0 9
  177.02454 20.0 20
  177.0549 15.0 15
  191.0318 40.0 40
  193.01022 29.0 29
  200.04002 16.0 16
  200.0681 12.0 12
  200.07674 11.0 11
  201.01082 14.0 14
  209.05557 10.0 10
  212.08659 9.0 9
  213.05153 28.0 28
  221.21643 14.0 14
  223.94112 9.0 9
  225.05907 10.0 10
  227.06683 17.0 17
  237.05571 18.0 18
  238.06204 14.0 14
  241.05141 14.0 14
  243.08363 11.0 11
  252.02965 17.0 17
  253.04636 14.0 14
  254.06023 27.0 27
  255.03104 10.0 10
  256.03671 49.0 49
  256.07333 17.0 17
  260.0683 10.0 10
  269.04022 19.0 19
  269.05109 39.0 39
  270.04684 34.0 34
  270.05585 79.0 79
  271.05969 37.0 37
  272.04654 12.0 12
  282.05002 12.0 12
  283.02069 29.0 29
  283.06476 9.0 9
  285.04065 153.0 153
  285.07034 19.0 19
  286.0502 49.0 49
  296.02948 26.0 26
  296.03885 9.0 9
  297.02676 27.0 27
  297.04163 114.0 114
  298.0448 219.0 219
  299.04797 141.0 141
  299.06 174.0 174
  299.64261 9.0 9
  300.05856 129.0 129
  309.05173 13.0 13
  311.05896 22.0 22
  312.06699 9.0 9
  312.07785 14.0 14
  313.03021 91.0 91
  313.04529 11.0 11
  314.03891 30.0 30
  314.05151 10.0 10
  315.03564 12.0 12
  316.22751 9.0 9
  322.04028 15.0 15
  324.01431 20.0 20
  324.06155 16.0 16
  325.04007 39.0 39
  325.07303 14.0 14
  326.89899 12.0 12
  327.0495 1000.0 999
  327.10986 13.0 13
  328.05542 457.0 457
  329.05829 69.0 69
  330.07309 12.0 12
  339.05582 86.0 86
  340.03754 13.0 13
  340.05801 22.0 22
  340.38901 12.0 12
  343.05557 9.0 9
  351.04282 12.0 12
  355.05331 13.0 13
  356.04822 40.0 40
  357.0589 525.0 524
  358.05725 97.0 97
  358.06955 173.0 173
  359.05426 12.0 12
  359.07169 66.0 66
  360.06927 10.0 10
  360.08463 11.0 11
  362.55786 15.0 15
  365.06537 14.0 14
  365.08972 11.0 11
  366.07126 17.0 17
  369.05212 10.0 10
  370.07541 28.0 28
  382.05951 10.0 10
  386.07797 10.0 10
  387.06421 10.0 10
  387.09277 19.0 19
  393.9942 10.0 10
  394.06622 13.0 13
  400.0687 9.0 9
  400.08484 19.0 19
  411.08499 12.0 12
  428.0639 10.0 10
  429.08041 55.0 55
  430.08496 25.0 25
  434.74219 9.0 9
  445.07462 47.0 47
  445.0957 12.0 12
  446.06934 30.0 30
  446.07993 66.0 66
  446.09714 61.0 61
  447.09116 882.0 881
//