ACCESSION: MSBNK-RIKEN-PR307154
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$SPLASH: splash10-001i-0940000000-fc157543b18c89f08630
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  63.02349 26.0 26
  65.00261 22.0 22
  77.03932 47.0 47
  78.04397 29.0 29
  79.01263 17.0 17
  79.01704 20.0 20
  83.0113 25.0 25
  93.03426 48.0 48
  103.05687 18.0 18
  104.02755 22.0 22
  104.62715 16.0 16
  106.03932 42.0 42
  107.00996 36.0 36
  109.02749 94.0 94
  109.03435 30.0 30
  116.06769 20.0 20
  118.0358 20.0 20
  119.01439 35.0 35
  119.05013 19.0 19
  120.01401 26.0 26
  120.98907 29.0 29
  121.02605 66.0 66
  121.03349 45.0 45
  122.03461 123.0 123
  124.09071 20.0 20
  130.03812 29.0 29
  131.04471 18.0 18
  131.05579 20.0 20
  132.02412 78.0 78
  133.02803 1000.0 999
  134.03319 147.0 147
  135.0023 26.0 26
  135.01109 36.0 36
  135.04196 22.0 22
  135.04959 63.0 63
  136.00917 31.0 31
  136.01802 68.0 68
  136.04974 46.0 46
  137.02603 29.0 29
  145.03099 62.0 62
  146.02899 26.0 26
  146.03502 20.0 20
  147.00134 16.0 16
  147.00705 20.0 20
  148.04929 33.0 33
  148.06078 37.0 37
  149.02849 75.0 75
  150.99986 18.0 18
  152.01147 16.0 16
  155.05418 22.0 22
  157.02721 38.0 38
  157.06009 21.0 21
  160.01299 21.0 21
  160.02045 20.0 20
  161.02156 142.0 142
  162.02618 18.0 18
  163.00293 115.0 115
  163.03989 86.0 86
  164.00946 85.0 85
  165.0186 82.0 82
  165.02834 21.0 21
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  172.01949 19.0 19
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  175.04321 121.0 121
  177.01445 37.0 37
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  183.0376 58.0 58
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  191.03728 18.0 18
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  199.03781 49.0 49
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  227.03151 83.0 83
  227.06758 24.0 24
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  240.03911 16.0 16
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  242.00934 21.0 21
  242.05772 16.0 16
  242.06694 30.0 30
  244.06462 23.0 23
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  251.03821 18.0 18
  252.0415 42.0 42
  253.03502 36.0 36
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  256.0307 44.0 44
  256.0451 35.0 35
  256.07349 20.0 20
  258.03488 29.0 29
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  269.04132 177.0 177
  270.03479 20.0 20
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  285.04068 27.0 27
  286.04001 22.0 22
  295.0506 16.0 16
  297.03467 64.0 64
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  298.07281 41.0 41
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  300.05197 53.0 53
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  309.04953 20.0 20
  311.05148 80.0 80
  311.07651 18.0 18
  325.02515 24.0 24
  327.03729 16.0 16
//