ACCESSION: MSBNK-RIKEN-PR303457
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$SPLASH: splash10-014j-0963000000-835d111261b08b77662f
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  68.0635 36.0 36
  68.99463 75.0 75
  79.0569 30.0 30
  81.02818 24.0 24
  81.03473 25.0 25
  82.03949 27.0 27
  84.11543 27.0 27
  91.05749 27.0 27
  92.06197 59.0 59
  93.02703 33.0 33
  93.03504 58.0 58
  95.0507 26.0 26
  104.06135 33.0 33
  106.03926 41.0 41
  106.28392 25.0 25
  109.027 72.0 72
  111.04725 60.0 60
  120.286 24.0 24
  121.02967 41.0 41
  121.06123 33.0 33
  123.00582 177.0 177
  123.03738 39.0 39
  124.01552 51.0 51
  128.07106 39.0 39
  134.04001 36.0 36
  135.03438 70.0 70
  135.04883 160.0 160
  137.02519 110.0 110
  138.03088 57.0 57
  147.03615 33.0 33
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  148.04961 21.0 21
  148.78552 20.0 20
  148.9962 59.0 59
  149.01347 114.0 114
  149.02391 238.0 238
  150.03093 116.0 116
  153.01724 60.0 60
  153.07253 38.0 38
  154.88449 20.0 20
  154.961 20.0 20
  159.03758 43.0 43
  160.9865 32.0 32
  161.02089 46.0 46
  163.03883 140.0 140
  164.03738 103.0 103
  164.04616 73.0 73
  164.99884 43.0 43
  165.02116 1000.0 999
  165.04865 28.0 28
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  177.01973 69.0 69
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//