ACCESSION: MSBNK-RIKEN-PR309265
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 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 771.1966

PK$SPLASH: splash10-00di-0003000900-fa0da34bad9690e326de
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  64.85511 18.0 2
  122.05073 30.0 3
  125.02065 18.0 2
  151.00719 40.0 4
  152.00597 23.0 2
  178.99969 212.0 20
  179.99568 19.0 2
  192.24487 22.0 2
  221.31647 36.0 3
  252.87085 20.0 2
  255.02863 64.0 6
  264.32184 21.0 2
  271.02023 64.0 6
  273.03812 42.0 4
  274.03961 20.0 2
  299.01376 134.0 13
  299.02435 125.0 12
  300.02432 2602.0 248
  300.05942 20.0 2
  301.03104 893.0 85
  301.15732 22.0 2
  301.41006 18.0 2
  302.0304 88.0 8
  325.03348 23.0 2
  343.04095 28.0 3
  367.05884 18.0 2
  370.46283 18.0 2
  386.12006 28.0 3
  387.32959 18.0 2
  390.22717 18.0 2
  395.08667 20.0 2
  408.87839 25.0 2
  431.32724 27.0 3
  470.99023 33.0 3
  499.48669 20.0 2
  505.10974 65.0 6
  580.69586 18.0 2
  582.06262 26.0 2
  591.12402 19.0 2
  591.14752 21.0 2
  635.16333 22.0 2
  645.15405 19.0 2
  661.21747 24.0 2
  738.04865 18.0 2
  770.19171 63.0 6
  771.19659 10476.0 999
  771.26929 64.0 6
//