ACCESSION: MSBNK-RIKEN-PR310938
RECORD_TITLE: Flavonol base + 4O, 1MeO, O-Hex-Hex, 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$NAME: Flavonol base + 4O, 1MeO, O-Hex-Hex, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₄H₄₂O₂₃
CH$EXACT_MASS: 818.687
CH$SMILES: O=C3C(OC1OC(CO)C(O)C(O)C1(O))=C(OC=4C=C(OC2OC(CO)C(O)C(O)C2(O))C=C(O)C3=4)C=6C=C(OC)C(O)=C(OC5OC(CO)C(O)C(O)C5(O))C=6
CH$IUPAC: InChI=1S/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3
CH$LINK: INCHIKEY POYUZVAGWZVXKD-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 2.8
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 819.2213

PK$SPLASH: splash10-001i-0009503020-6d99d18c3e69ed67dd4d
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  83.69002 19.0 4
  97.03326 26.0 5
  145.04593 103.0 21
  146.05798 19.0 4
  163.05357 17.0 4
  197.18994 20.0 4
  206.85191 28.0 6
  240.14545 17.0 4
  254.86441 20.0 4
  255.01631 17.0 4
  257.65723 17.0 4
  271.08139 20.0 4
  289.09351 19.0 4
  332.4274 24.0 5
  332.87173 17.0 4
  332.92825 20.0 4
  332.9949 22.0 5
  333.05969 4794.0 999
  333.11063 24.0 5
  334.04156 19.0 4
  334.06604 515.0 107
  335.0455 44.0 9
  335.06329 67.0 14
  335.07629 47.0 10
  340.89624 32.0 7
  347.07367 22.0 5
  347.13846 20.0 4
  375.06433 17.0 4
  411.06131 21.0 4
  429.06012 18.0 4
  456.48773 33.0 7
  461.91556 17.0 4
  470.48068 20.0 4
  480.60306 17.0 4
  481.54578 17.0 4
  494.8067 21.0 4
  495.09625 820.0 171
  495.11835 1580.0 329
  495.15503 20.0 4
  496.08942 107.0 22
  496.12933 414.0 86
  497.08514 19.0 4
  497.12619 80.0 17
  498.14771 23.0 5
  526.68518 17.0 4
  540.97369 18.0 4
  657.11761 88.0 18
  657.16803 1343.0 280
  658.12482 34.0 7
  658.15204 182.0 38
  658.17462 298.0 62
  659.14838 42.0 9
  659.19397 100.0 21
  661.15851 20.0 4
  725.43005 18.0 4
  742.98059 18.0 4
  819.07117 20.0 4
  819.22552 1238.0 258
  819.29315 17.0 4
//