ACCESSION: MSBNK-RIKEN-PR307161
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$SPLASH: splash10-001i-0950000000-8fa48135392310abc28f
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  55.01849 24.0 24
  63.02301 15.0 15
  77.0391 28.0 28
  78.01849 22.0 22
  79.01855 15.0 15
  80.06328 29.0 29
  82.03662 22.0 22
  83.01115 16.0 16
  89.03687 16.0 16
  91.01759 36.0 36
  92.03048 26.0 26
  95.04553 18.0 18
  96.01919 22.0 22
  97.02999 19.0 19
  107.01064 17.0 17
  108.02113 35.0 35
  109.02411 21.0 21
  110.03732 22.0 22
  111.03728 25.0 25
  115.05947 26.0 26
  118.0399 35.0 35
  121.02527 83.0 83
  122.03072 54.0 54
  123.00723 18.0 18
  123.04173 38.0 38
  126.03145 15.0 15
  128.06087 25.0 25
  128.23915 18.0 18
  132.01733 20.0 20
  132.0239 79.0 79
  133.02945 1000.0 999
  134.0287 91.0 91
  134.99959 16.0 16
  135.01218 16.0 16
  136.01408 39.0 39
  136.04401 32.0 32
  137.02061 32.0 32
  138.03661 26.0 26
  141.07259 19.0 19
  145.03305 21.0 21
  145.07433 15.0 15
  146.0307 15.0 15
  146.03975 22.0 22
  147.03661 19.0 19
  147.04254 15.0 15
  149.02071 34.0 34
  150.02322 15.0 15
  150.03398 35.0 35
  151.00107 72.0 72
  152.00208 14.0 14
  152.01299 30.0 30
  153.01312 15.0 15
  157.02528 22.0 22
  158.07433 38.0 38
  159.04115 19.0 19
  160.05215 58.0 58
  161.02205 111.0 111
  162.02609 69.0 69
  163.00363 72.0 72
  163.0336 62.0 62
  163.04938 17.0 17
  164.00885 94.0 94
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  166.01268 15.0 15
  166.02773 19.0 19
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  170.07539 17.0 17
  171.04463 50.0 50
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  176.01479 57.0 57
  177.01807 84.0 84
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  184.05223 25.0 25
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  198.07608 25.0 25
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  212.04483 18.0 18
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  214.06685 16.0 16
  225.05215 68.0 68
  225.06265 34.0 34
  226.02811 31.0 31
  226.92354 14.0 14
  227.0334 90.0 90
  227.04106 31.0 31
  229.04993 76.0 76
  230.0576 20.0 20
  236.05519 17.0 17
  240.04015 43.0 43
  241.03448 15.0 15
  241.04672 29.0 29
  242.04703 32.0 32
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  251.04137 21.0 21
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  253.05243 17.0 17
  255.03641 23.0 23
  256.02902 15.0 15
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  268.04028 39.0 39
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  286.02621 31.0 31
  286.04239 16.0 16
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  297.0379 143.0 143
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  299.04987 69.0 69
  300.05716 32.0 32
  300.07162 25.0 25
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  310.03238 15.0 15
  311.07053 19.0 19
  314.02924 16.0 16
  324.01553 14.0 14
  327.05106 19.0 19
//