ACCESSION: MSBNK-RIKEN-PR307152
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$SPLASH: splash10-002b-0189000000-b2e878ec6955580c3bba
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  66.0957 15.0 15
  101.02449 18.0 18
  109.03124 12.0 12
  121.02697 12.0 12
  122.11707 22.0 22
  125.03387 12.0 12
  133.01988 13.0 13
  133.02884 94.0 94
  134.02904 23.0 23
  146.8577 32.0 32
  148.0099 16.0 16
  152.0087 16.0 16
  161.01836 18.0 18
  163.00769 18.0 18
  163.0345 17.0 17
  163.04636 16.0 16
  164.00888 12.0 12
  165.01193 29.0 29
  166.02248 30.0 30
  170.07114 15.0 15
  171.15236 23.0 23
  175.0027 20.0 20
  175.02711 16.0 16
  175.03464 23.0 23
  177.01546 47.0 47
  178.02629 12.0 12
  179.03937 35.0 35
  182.58009 16.0 16
  185.08986 18.0 18
  191.03717 14.0 14
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  199.0442 17.0 17
  200.04759 14.0 14
  201.01753 34.0 34
  204.0401 19.0 19
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  211.04268 22.0 22
  211.05333 14.0 14
  212.05225 16.0 16
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  217.04454 36.0 36
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  226.03268 12.0 12
  227.0721 16.0 16
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  240.04158 25.0 25
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  325.07422 18.0 18
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  327.05081 888.0 887
  327.08594 33.0 33
  328.05753 618.0 617
  329.04187 14.0 14
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  382.0571 16.0 16
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  431.09512 16.0 16
//