ACCESSION: MSBNK-RIKEN-PR310935
RECORD_TITLE: Flavonol base + 3O, O-dHex, 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$NAME: Flavonol base + 3O, O-dHex, O-Hex-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₄₀O₂₀
CH$EXACT_MASS: 756.663
CH$SMILES: O=C4C(OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC5=CC(OC3OC(C)C(O)C(O)C3(O))=CC(O)=C45)C6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3
CH$LINK: INCHIKEY QFSDWLPMRWDFID-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 3.62
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 757.2191

PK$SPLASH: splash10-000i-0090100000-e1ea11fd8f351dd0171d
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  71.04247 18.0 9
  85.02488 60.0 29
  129.05701 27.0 13
  145.02434 18.0 9
  145.0472 30.0 15
  147.06535 17.0 8
  159.07198 30.0 15
  172.06807 23.0 11
  177.83183 27.0 13
  197.42981 17.0 8
  225.0751 18.0 9
  232.08867 17.0 8
  244.07042 23.0 11
  287.02698 46.0 23
  287.05603 2032.0 999
  288.05576 222.0 109
  288.06686 119.0 59
  289.05521 37.0 18
  289.06769 20.0 10
  309.12177 17.0 8
  396.07486 19.0 9
  411.26068 20.0 10
  433.11218 20.0 10
  434.09552 18.0 9
  434.11142 19.0 9
  449.10959 171.0 84
  449.14029 17.0 8
  450.1066 46.0 23
  451.11591 21.0 10
  452.90961 30.0 15
  457.11566 21.0 10
  475.10718 25.0 12
  559.75537 20.0 10
  595.12415 22.0 11
  595.16687 126.0 62
  596.17645 56.0 28
  611.17297 42.0 21
  757.19348 68.0 33
  757.22058 138.0 68
  757.24249 68.0 33
//