ACCESSION: MSBNK-RIKEN-PR309248
RECORD_TITLE: Flavonol base + 4O, O-dHex-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$NAME: Flavonol base + 4O, O-dHex-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: O=C3C(OC2OC(C)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3
CH$LINK: INCHIKEY DFNXNCCYQRPZMD-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 3.42
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 609.1442

PK$SPLASH: splash10-0a4j-0043509000-4e0b57b429d23b4b6624
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  109.02415 22.0 5
  147.08548 19.0 4
  151.00427 40.0 9
  162.99266 25.0 5
  178.99596 30.0 7
  204.02806 33.0 7
  211.04433 18.0 4
  227.03554 20.0 4
  229.03358 19.0 4
  231.05382 18.0 4
  240.04161 20.0 4
  246.92987 20.0 4
  256.03268 24.0 5
  270.02103 23.0 5
  271.01938 38.0 8
  271.02945 59.0 13
  272.0361 38.0 8
  272.04578 22.0 5
  273.03061 18.0 4
  273.03989 26.0 6
  274.23141 20.0 4
  282.32935 20.0 4
  295.03143 19.0 4
  299.01776 1646.0 360
  300.02368 466.0 102
  300.04855 41.0 9
  300.9993 18.0 4
  301.03433 884.0 193
  302.03488 430.0 94
  302.06119 18.0 4
  303.08624 19.0 4
  313.46005 28.0 6
  313.47073 20.0 4
  325.02249 20.0 4
  325.92801 33.0 7
  344.06088 19.0 4
  345.81738 18.0 4
  346.09418 22.0 5
  353.65698 18.0 4
  367.11859 18.0 4
  402.08984 18.0 4
  445.06537 18.0 4
  445.08313 18.0 4
  445.10129 19.0 4
  446.08041 872.0 191
  446.11951 20.0 4
  447.03958 21.0 5
  447.07492 212.0 46
  447.09079 871.0 190
  448.07324 87.0 19
  448.09253 278.0 61
  448.12289 23.0 5
  449.09219 75.0 16
  449.11115 17.0 4
  451.22699 21.0 5
  453.7775 21.0 5
  462.078 18.0 4
  462.16656 18.0 4
  463.07257 84.0 18
  463.08765 164.0 36
  464.09302 171.0 37
  465.12018 20.0 4
  607.14008 42.0 9
  608.13165 64.0 14
  609.14557 4571.0 999
  609.23254 33.0 7
//