ACCESSION: MSBNK-RIKEN-PR309256
RECORD_TITLE: Flavonol base + 4O, 1MeO, O-Hex-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$NAME: Flavonol base + 4O, 1MeO, O-Hex-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₈
CH$EXACT_MASS: 656.546
CH$SMILES: O=C3C(OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C(OC)=C(O)C3=4)C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3
CH$LINK: INCHIKEY WRDDFOFFQDOVRV-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 3.62
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 655.1488

PK$SPLASH: splash10-0a5c-0006609000-e653d66a9d54bb5829f8
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  105.34892 20.0 2
  136.54959 32.0 4
  137.25218 21.0 3
  151.00047 46.0 6
  178.99557 53.0 6
  179.00793 20.0 2
  204.03947 24.0 3
  219.02252 23.0 3
  254.71877 21.0 3
  257.04602 37.0 4
  259.0116 20.0 2
  265.06573 36.0 4
  271.03876 21.0 3
  285.04453 22.0 3
  294.63303 24.0 3
  299.01056 21.0 3
  301.0213 23.0 3
  302.04211 21.0 3
  309.02698 23.0 3
  315.01578 261.0 31
  316.02097 253.0 30
  318.18396 26.0 3
  319.41931 22.0 3
  322.74368 18.0 2
  329.01086 20.0 2
  329.03336 177.0 21
  329.30478 18.0 2
  329.89386 22.0 3
  330.03476 1473.0 176
  331.00214 18.0 2
  331.04443 3023.0 362
  331.34604 20.0 2
  331.8403 28.0 3
  332.01129 18.0 2
  332.04953 657.0 79
  333.04123 89.0 11
  333.05347 84.0 10
  334.03696 18.0 2
  340.02267 20.0 2
  364.5097 27.0 3
  369.03488 18.0 2
  382.03137 19.0 2
  391.21716 23.0 3
  408.60553 20.0 2
  420.3407 19.0 2
  421.06482 18.0 2
  461.07544 44.0 5
  463.08627 19.0 2
  464.4624 19.0 2
  471.56277 18.0 2
  475.08344 18.0 2
  477.04834 21.0 3
  477.87222 34.0 4
  479.06409 20.0 2
  491.09796 20.0 2
  492.07477 43.0 5
  492.0946 95.0 11
  492.12451 26.0 3
  493.09756 4141.0 496
  493.24487 22.0 3
  493.97314 19.0 2
  494.09927 981.0 117
  494.13907 32.0 4
  495.06552 18.0 2
  495.10165 143.0 17
  495.11401 58.0 7
  496.11734 41.0 5
  537.97003 22.0 3
  545.78302 20.0 2
  550.96204 18.0 2
  585.07343 18.0 2
  620.49396 18.0 2
  655.14941 8346.0 999
  655.22583 28.0 3
  655.29614 26.0 3
//