ACCESSION: MSBNK-RIKEN-PR310911
RECORD_TITLE: Flavonol base + 4O, 1MeO, 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-3

CH$NAME: Flavonol base + 4O, 1MeO, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₃
CH$EXACT_MASS: 494.405
CH$SMILES: O=C2C(O)=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=C(O)C2=3)C4=CC=C(O)C(O)=C4
CH$IUPAC: InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3
CH$LINK: INCHIKEY AFCDXKGLUDDXCK-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 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 4.58
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 495.1129

PK$SPLASH: splash10-001i-0009000000-8ef6d3304834422b0ab6
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  82.21741 20.0 3
  85.0299 88.0 13
  91.0414 18.0 3
  97.03484 36.0 5
  108.01897 17.0 2
  109.02837 43.0 6
  109.79981 20.0 3
  111.0127 17.0 2
  123.04176 38.0 6
  127.03848 91.0 13
  137.0172 17.0 2
  139.04872 22.0 3
  145.04509 54.0 8
  145.05312 48.0 7
  146.04814 17.0 2
  153.02443 38.0 6
  163.02798 18.0 3
  165.00607 24.0 4
  165.01909 17.0 2
  167.02846 17.0 2
  191.9875 26.0 4
  202.40662 17.0 2
  217.04626 44.0 6
  231.06912 18.0 3
  233.04375 18.0 3
  234.07368 17.0 2
  234.91656 25.0 4
  241.04068 21.0 3
  244.03957 17.0 2
  245.00426 20.0 3
  245.04179 16.0 2
  245.05411 83.0 12
  246.06721 17.0 2
  272.79681 18.0 3
  273.04025 53.0 8
  274.05457 19.0 3
  277.07803 20.0 3
  287.0383 18.0 3
  288.33551 17.0 2
  288.48044 18.0 3
  289.00818 20.0 3
  289.04822 17.0 2
  289.06815 23.0 3
  290.03723 27.0 4
  290.70294 20.0 3
  301.02988 21.0 3
  301.04166 48.0 7
  302.02512 24.0 4
  304.04822 17.0 2
  308.03625 20.0 3
  316.04654 24.0 4
  316.06503 20.0 3
  317.07034 31.0 5
  318.03268 238.0 35
  319.02814 42.0 6
  319.05115 17.0 2
  319.06613 20.0 3
  319.32095 18.0 3
  330.034 21.0 3
  331.05927 31.0 5
  332.37204 18.0 3
  332.74878 24.0 4
  332.99637 18.0 3
  333.01968 86.0 13
  333.06168 6823.0 999
  333.09558 25.0 4
  334.06464 1037.0 152
  335.06799 139.0 20
  335.12607 18.0 3
  336.04944 17.0 2
  336.06604 26.0 4
  337.29578 17.0 2
  346.10541 27.0 4
  357.05777 39.0 6
  392.06006 17.0 2
  479.21829 19.0 3
  495.10101 115.0 17
  495.1153 325.0 48
  495.13742 137.0 20
//