ACCESSION: MSBNK-RIKEN-PR309266
RECORD_TITLE: Flavonol base + 4O, 1MeO, O-Hex, O-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$NAME: Flavonol base + 4O, 1MeO, O-Hex, O-Hex, O-Hex
CH$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 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 2.79
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 817.2031

PK$SPLASH: splash10-066u-0002707090-219544af7302d6a63baf
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  180.27094 27.0 4
  195.21153 18.0 2
  220.02817 27.0 4
  223.06577 32.0 4
  240.7196 20.0 3
  301.03378 27.0 4
  315.01569 27.0 4
  319.51715 24.0 3
  324.11356 29.0 4
  325.53998 18.0 2
  329.02795 73.0 9
  330.0405 140.0 18
  330.05786 18.0 2
  330.2366 22.0 3
  331.02023 21.0 3
  331.04596 1453.0 189
  332.04303 48.0 6
  332.05521 75.0 10
  340.38879 21.0 3
  345.07687 28.0 4
  356.18082 19.0 2
  365.93832 18.0 2
  369.07193 26.0 3
  372.99695 18.0 2
  373.05322 39.0 5
  373.06995 18.0 2
  374.08148 18.0 2
  378.45193 18.0 2
  388.58154 26.0 3
  417.06613 20.0 3
  441.27927 30.0 4
  442.2692 20.0 3
  450.40521 30.0 4
  461.37787 49.0 6
  464.70105 20.0 3
  464.85046 18.0 2
  478.08292 31.0 4
  478.70734 18.0 2
  485.9986 51.0 7
  491.10156 20.0 3
  492.08679 416.0 54
  493.09836 4615.0 600
  493.13672 76.0 10
  493.16077 26.0 3
  494.10309 951.0 124
  494.62216 18.0 2
  495.08878 50.0 7
  495.10641 222.0 29
  495.13107 21.0 3
  496.75064 18.0 2
  497.85022 18.0 2
  502.75836 19.0 2
  509.80261 27.0 4
  516.73035 18.0 2
  527.5625 20.0 3
  535.11475 20.0 3
  536.11877 18.0 2
  540.47241 23.0 3
  543.63013 19.0 2
  549.55304 21.0 3
  654.13293 25.0 3
  654.15594 20.0 3
  654.49567 25.0 3
  655.15222 4768.0 620
  656.09503 20.0 3
  656.15662 1728.0 225
  657.12445 54.0 7
  657.16479 172.0 22
  658.14337 26.0 3
  658.22858 18.0 2
  697.18109 18.0 2
  716.78949 36.0 5
  719.26666 41.0 5
  816.19989 24.0 3
  817.12085 20.0 3
  817.20392 7679.0 999
  817.27826 23.0 3
  817.35248 25.0 3
//