ACCESSION: MSBNK-RIKEN-PR303443
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$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$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/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-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 3.589417
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 449.1078379

PK$SPLASH: splash10-0002-0029300000-423b930f6ddc0b7305dd
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  95.05031 13.0 13
  137.02214 72.0 72
  137.02719 21.0 21
  141.07108 10.0 10
  147.04111 13.0 13
  149.02589 13.0 13
  151.04041 17.0 17
  161.02364 8.0 8
  164.04126 14.0 14
  165.01465 40.0 40
  165.02357 20.0 20
  166.02403 51.0 51
  176.85069 10.0 10
  177.01529 20.0 20
  179.03667 8.0 8
  180.03711 11.0 11
  180.04575 11.0 11
  189.0136 8.0 8
  190.03192 8.0 8
  191.02687 31.0 31
  191.06352 14.0 14
  195.03528 8.0 8
  196.03026 20.0 20
  205.04468 20.0 20
  215.0062 8.0 8
  215.0295 12.0 12
  216.15822 8.0 8
  235.54041 8.0 8
  245.04411 10.0 10
  248.08888 7.0 7
  251.05724 8.0 8
  255.05595 12.0 12
  258.04587 23.0 23
  269.03745 7.0 7
  270.05826 23.0 23
  270.07715 11.0 11
  282.05588 13.0 13
  283.05917 51.0 51
  284.05646 30.0 30
  284.07028 11.0 11
  285.49741 11.0 11
  287.05533 39.0 39
  287.33472 15.0 15
  288.05542 8.0 8
  288.06906 30.0 30
  289.06137 12.0 12
  294.8335 16.0 16
  296.05853 30.0 30
  297.04742 17.0 17
  297.08099 34.0 34
  297.23611 9.0 9
  298.98666 7.0 7
  299.02206 12.0 12
  299.03116 27.0 27
  299.05832 747.0 746
  299.07932 36.0 36
  299.09109 8.0 8
  299.96759 13.0 13
  300.04135 21.0 21
  300.0629 387.0 387
  300.58099 7.0 7
  301.03873 11.0 11
  301.05667 26.0 26
  301.07925 67.0 67
  302.06418 31.0 31
  302.07321 9.0 9
  308.07028 9.0 9
  310.04724 8.0 8
  310.07529 23.0 23
  311.05521 53.0 53
  311.06812 22.0 22
  311.09079 30.0 30
  312.05762 22.0 22
  312.08469 8.0 8
  312.09875 13.0 13
  312.8468 7.0 7
  313.03165 14.0 14
  313.06781 10.0 10
  313.08118 12.0 12
  317.57318 8.0 8
  318.29214 11.0 11
  323.04779 14.0 14
  323.06259 24.0 24
  324.08417 17.0 17
  325.05023 14.0 14
  325.07364 121.0 121
  325.09418 14.0 14
  326.05148 13.0 13
  326.07574 74.0 74
  326.09506 24.0 24
  327.04233 12.0 12
  327.05222 13.0 13
  327.08453 19.0 19
  327.09915 11.0 11
  328.06091 28.0 28
  328.57742 7.0 7
  328.97784 10.0 10
  329.03937 34.0 34
  329.05582 139.0 139
  329.06973 373.0 373
  329.54724 11.0 11
  330.05109 56.0 56
  330.06357 119.0 119
  330.0773 122.0 122
  331.04205 23.0 23
  331.0726 76.0 76
  333.08823 10.0 10
  336.34512 15.0 15
  337.05496 13.0 13
  337.07272 67.0 67
  339.08795 202.0 202
  340.07596 21.0 21
  340.09439 48.0 48
  340.10956 13.0 13
  341.0939 14.0 14
  347.63724 8.0 8
  348.89948 10.0 10
  349.06958 54.0 54
  350.06818 9.0 9
  350.92526 8.0 8
  351.07581 22.0 22
  351.08984 9.0 9
  353.06531 316.0 316
  353.07886 79.0 79
  353.98279 9.0 9
  354.05453 17.0 17
  354.07111 125.0 125
  354.39008 8.0 8
  355.07825 57.0 57
  361.06528 12.0 12
  365.06931 78.0 78
  366.05811 55.0 55
  366.07819 23.0 23
  367.0665 11.0 11
  367.08289 35.0 35
  367.10074 20.0 20
  368.09283 21.0 21
  377.06296 145.0 145
  378.06891 65.0 65
  382.06046 10.0 10
  383.05273 9.0 9
  383.07391 174.0 174
  383.09219 74.0 74
  384.06653 29.0 29
  384.08481 62.0 62
  384.09634 18.0 18
  384.83261 9.0 9
  385.04263 8.0 8
  385.09607 27.0 27
  385.86954 7.0 7
  394.06448 15.0 15
  394.26721 13.0 13
  395.039 9.0 9
  395.07556 149.0 149
  395.09167 42.0 42
  396.06378 48.0 48
  396.08142 123.0 123
  396.1095 7.0 7
  397.08328 8.0 8
  400.56546 9.0 9
  400.84906 9.0 9
  413.08789 129.0 129
  413.10095 41.0 41
  414.08667 134.0 134
  414.11014 22.0 22
  415.11002 9.0 9
  419.10696 11.0 11
  431.0239 11.0 11
  431.09641 196.0 196
  431.21417 14.0 14
  432.05603 7.0 7
  432.08499 36.0 36
  432.10999 123.0 123
  433.10458 47.0 47
  434.10843 11.0 11
  434.13815 12.0 12
  447.08859 27.0 27
  448.09045 18.0 18
  448.56863 7.0 7
  448.97754 18.0 18
  449.06793 31.0 31
  449.10944 1000.0 999
//