ACCESSION: MSBNK-RIKEN-PR307169
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$SPLASH: splash10-001i-0950000000-77f64fa32d3493e5bd6a
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  66.00613 17.0 17
  69.03217 23.0 23
  72.01814 19.0 19
  75.01876 20.0 20
  77.0378 37.0 37
  79.0145 42.0 42
  83.00871 20.0 20
  89.03751 23.0 23
  91.01942 21.0 21
  93.03253 27.0 27
  97.0293 27.0 27
  101.04049 23.0 23
  104.02573 17.0 17
  107.01501 39.0 39
  107.04617 25.0 25
  108.01317 28.0 28
  109.0295 113.0 113
  110.03179 51.0 51
  118.03997 19.0 19
  119.00894 31.0 31
  119.05029 19.0 19
  121.02535 53.0 53
  121.03165 31.0 31
  122.03458 127.0 127
  123.00887 47.0 47
  123.0425 26.0 26
  129.03404 25.0 25
  132.02094 27.0 27
  132.17317 17.0 17
  133.02806 1000.0 999
  134.02806 125.0 125
  134.04057 28.0 28
  134.0475 34.0 34
  135.03996 43.0 43
  135.04582 33.0 33
  136.01869 41.0 41
  136.05591 46.0 46
  141.06339 19.0 19
  144.02045 39.0 39
  146.0359 25.0 25
  147.04767 33.0 33
  149.02451 19.0 19
  149.99899 20.0 20
  150.02754 23.0 23
  151.00392 20.0 20
  151.03484 17.0 17
  153.01196 22.0 22
  156.05272 20.0 20
  157.02063 37.0 37
  157.02997 45.0 45
  157.06776 95.0 95
  159.03807 47.0 47
  161.02213 140.0 140
  161.03386 47.0 47
  162.03328 42.0 42
  163.00406 100.0 100
  163.032 25.0 25
  164.00035 20.0 20
  164.00955 128.0 128
  164.04991 66.0 66
  165.00592 19.0 19
  165.0163 112.0 112
  166.02693 91.0 91
  167.04807 20.0 20
  169.06274 18.0 18
  169.07269 17.0 17
  171.04228 53.0 53
  172.02277 26.0 26
  173.02737 18.0 18
  173.05461 18.0 18
  175.03947 66.0 66
  176.04356 38.0 38
  176.05309 21.0 21
  177.02142 62.0 62
  178.01784 24.0 24
  178.02724 23.0 23
  181.07285 18.0 18
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  183.04402 25.0 25
  183.08025 57.0 57
  184.05133 20.0 20
  186.02808 20.0 20
  186.07657 19.0 19
  187.04094 17.0 17
  188.04895 23.0 23
  189.01404 25.0 25
  190.02539 40.0 40
  190.65036 21.0 21
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  195.03853 21.0 21
  196.04756 33.0 33
  196.05603 20.0 20
  197.06598 72.0 72
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  199.03458 112.0 112
  200.03964 21.0 21
  200.04831 19.0 19
  201.01598 78.0 78
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  201.05902 60.0 60
  202.02048 18.0 18
  208.04692 37.0 37
  210.03142 23.0 23
  211.05089 19.0 19
  211.07658 22.0 22
  212.04282 41.0 41
  212.0818 19.0 19
  213.0434 28.0 28
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  215.02831 65.0 65
  216.03523 21.0 21
  223.04489 22.0 22
  224.05217 17.0 17
  225.04607 44.0 44
  225.05974 23.0 23
  225.06874 23.0 23
  226.02237 20.0 20
  226.06178 17.0 17
  226.07191 28.0 28
  227.0318 76.0 76
  227.07982 19.0 19
  228.03615 66.0 66
  228.05441 29.0 29
  229.04732 18.0 18
  230.0576 22.0 22
  235.04077 21.0 21
  239.02415 21.0 21
  239.06546 25.0 25
  240.05002 65.0 65
  241.05283 97.0 97
  243.0311 18.0 18
  243.07248 22.0 22
  247.58015 18.0 18
  252.03056 31.0 31
  252.0433 59.0 59
  253.04056 28.0 28
  254.06175 78.0 78
  255.0197 25.0 25
  255.03534 19.0 19
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  270.05087 93.0 93
  271.05237 19.0 19
  272.05283 23.0 23
  282.01321 18.0 18
  282.04904 24.0 24
  283.05624 36.0 36
  284.03424 125.0 125
  285.03564 47.0 47
  286.03711 20.0 20
  286.04675 19.0 19
  293.05042 21.0 21
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  297.03177 102.0 102
  297.04416 47.0 47
  297.05466 18.0 18
  298.03854 153.0 153
  298.0549 94.0 94
  299.04282 77.0 77
  299.06015 61.0 61
  300.05045 41.0 41
  300.06427 42.0 42
  305.0332 25.0 25
  311.02332 38.0 38
  311.05145 23.0 23
  313.07352 20.0 20
  325.02673 20.0 20
  327.05292 18.0 18
//