ACCESSION: MSBNK-RIKEN-PR310937
RECORD_TITLE: Flavonol base + 4O, O-Hex-dHex, 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$NAME: Flavonol base + 4O, O-Hex-dHex, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₄₀O₂₁
CH$EXACT_MASS: 772.662
CH$SMILES: O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC5=CC(OC3OC(CO)C(O)C(O)C3(O))=CC(O)=C45)C=6C=CC(O)=C(O)C=6
CH$IUPAC: InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3
CH$LINK: INCHIKEY SPUFXPFDJYNCFD-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 3.39
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 773.2141

PK$SPLASH: splash10-0udi-0009100100-0819c5a3f20303ac2ef4
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  55.03821 17.0 1
  60.57982 20.0 1
  62.17111 24.0 2
  71.04951 18.0 1
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  83.04614 32.0 2
  85.02976 140.0 9
  85.03396 37.0 2
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  86.02824 18.0 1
  97.02782 18.0 1
  104.04267 21.0 1
  111.04128 18.0 1
  111.0488 18.0 1
  115.64803 22.0 1
  127.03799 98.0 6
  129.05331 525.0 33
  130.0576 50.0 3
  145.03609 20.0 1
  145.04834 85.0 5
  146.95857 38.0 2
  147.06544 431.0 27
  148.06213 21.0 1
  153.55696 21.0 1
  163.06075 76.0 5
  163.0704 66.0 4
  168.08607 17.0 1
  174.46419 21.0 1
  188.18755 22.0 1
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  203.04854 25.0 2
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  211.0587 20.0 1
  212.17505 25.0 2
  217.06131 26.0 2
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  225.07822 24.0 2
  226.08324 31.0 2
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  255.08688 187.0 12
  257.09 23.0 1
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  274.09964 17.0 1
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  303.017 80.0 5
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//