ACCESSION: MSBNK-RIKEN-PR309227
RECORD_TITLE: Flavonol base + 3O, O-Hex; 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: Annotation level-2

CH$NAME: Flavonol base + 3O, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.31
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 447.09328

PK$SPLASH: splash10-052b-0090500000-7a2b3a01b706657c8c13
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  108.01659 27.0 3
  109.0236 27.0 3
  117.03197 30.0 3
  125.02176 31.0 4
  134.03017 20.0 2
  137.02214 23.0 3
  138.01955 20.0 2
  143.02638 23.0 3
  147.04706 20.0 2
  151.00706 102.0 12
  152.00461 38.0 4
  159.04045 22.0 2
  161.05525 20.0 2
  162.9987 40.0 5
  164.01233 20.0 2
  164.54268 20.0 2
  165.01947 21.0 2
  167.05196 29.0 3
  169.06096 20.0 2
  171.04721 20.0 2
  177.05533 32.0 4
  179.03145 26.0 3
  180.00316 41.0 5
  181.01033 19.0 2
  184.72482 25.0 3
  186.05206 26.0 3
  188.04065 30.0 3
  190.9987 23.0 3
  193.01689 25.0 3
  195.04659 18.0 2
  198.0584 25.0 3
  207.02669 18.0 2
  211.02879 22.0 2
  212.04909 34.0 4
  213.05383 89.0 10
  214.0267 23.0 3
  217.05457 21.0 2
  219.02756 35.0 4
  221.38687 24.0 3
  225.02228 28.0 3
  227.03288 2181.0 246
  227.05602 29.0 3
  227.06395 28.0 3
  228.0383 226.0 26
  228.04968 76.0 9
  229.03355 27.0 3
  229.04056 59.0 7
  229.05289 84.0 9
  237.04898 18.0 2
  239.0434 48.0 5
  240.03851 61.0 7
  241.05296 21.0 2
  242.24449 18.0 2
  255.02908 3445.0 389
  255.06065 24.0 3
  255.96898 28.0 3
  256.03464 1197.0 135
  257.03397 97.0 11
  257.04788 96.0 11
  259.05399 54.0 6
  263.05316 35.0 4
  269.04095 23.0 3
  279.10818 20.0 2
  280.03531 24.0 3
  280.19507 25.0 3
  280.22821 20.0 2
  283.05359 24.0 3
  284.03162 3752.0 424
  284.05719 18.0 2
  285.03745 3055.0 345
  285.40158 25.0 3
  285.70206 18.0 2
  286.03973 489.0 55
  298.04706 18.0 2
  299.06042 21.0 2
  327.0437 136.0 15
  327.06979 29.0 3
  334.55838 20.0 2
  352.43332 24.0 3
  358.05936 28.0 3
  408.50601 22.0 2
  446.9675 27.0 3
  447.00076 21.0 2
  447.09265 8844.0 999
  447.1376 72.0 8
  447.15186 37.0 4
  447.16904 24.0 3
//