ACCESSION: MSBNK-RIKEN-PR309236
RECORD_TITLE: Flavonol base + 4O, O-Hex, 1MeO; 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$NAME: Flavonol base + 4O, O-Hex, 1MeO
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₃
CH$EXACT_MASS: 494.405
CH$SMILES: O=C2C(O)=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=C(O)C2=3)C4=CC=C(O)C(O)=C4
CH$IUPAC: InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3
CH$LINK: INCHIKEY AFCDXKGLUDDXCK-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 4.61
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 493.0986

PK$SPLASH: splash10-000x-0219700000-e3ceae568ef62792b278
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  57.06521 36.0 10
  81.13865 22.0 6
  124.01029 19.0 5
  136.01711 23.0 7
  150.99036 27.0 8
  151.00249 329.0 95
  151.05054 19.0 5
  153.00618 21.0 6
  164.00815 20.0 6
  178.9756 20.0 6
  178.996 418.0 120
  180.00456 113.0 33
  193.0184 18.0 5
  193.04604 28.0 8
  210.94702 18.0 5
  213.58598 25.0 7
  228.9216 23.0 7
  231.03836 20.0 6
  232.02792 24.0 7
  244.61296 26.0 7
  246.01839 23.0 7
  256.03555 29.0 8
  257.0065 64.0 18
  257.02878 20.0 6
  257.0481 22.0 6
  258.01056 28.0 8
  259.01871 56.0 16
  261.06763 26.0 7
  272.0322 53.0 15
  286.0108 21.0 6
  286.04184 21.0 6
  287.00714 42.0 12
  287.04489 18.0 5
  298.66034 30.0 9
  300.03641 39.0 11
  300.27353 22.0 6
  301.03439 20.0 6
  311.01859 21.0 6
  315.01743 89.0 26
  316.02161 878.0 253
  316.83731 31.0 9
  317.00687 20.0 6
  317.03143 45.0 13
  318.03088 20.0 6
  319.37103 24.0 7
  328.02942 23.0 7
  329.02505 38.0 11
  330.0369 42.0 12
  330.92041 24.0 7
  331.01544 19.0 5
  331.04562 2751.0 791
  331.26611 18.0 5
  332.05359 474.0 136
  333.05634 48.0 14
  343.63654 23.0 7
  416.07889 18.0 5
  464.10223 30.0 9
  491.08798 21.0 6
  492.0871 106.0 30
  492.10986 24.0 7
  493.09738 3473.0 999
  493.13232 41.0 12
//